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标题化合物C30H(H)212N、 在单斜空间群中结晶21/n个.本研究证实了反式关于双键的构型。

支持信息

到岸价

结晶信息文件(CIF)https://doi.org/10.107/S160053680400844X/wn6227sup1.cif
包含全局数据块,I

香港特别行政区

结构系数文件(CIF格式)https://doi.org/10.107/S160053680400844X/wn6227Isup2.hkl
包含数据块I

CCDC参考:239250

关键指标

  • 单晶X射线研究
  • T型=293千
  • 平均值[西格玛](C-C)=0.004º
  • R(右)系数=0.043
  • 水风险系数=0.104
  • 数据与参数之比=13.9

检查CIF/PLATON结果

未发现语法错误
警报级别C ABSTM02_警报_3_C预期与报告的Tmax/Tmin(RR')之比<0.90报告的Tmin和Tmax:0.792 0.937预期Tmin'和Tmax:0.907 0.937RR'=0.873请检查您的吸收校正是否适当。板061_警报_3_CTmax/Tmin范围测试RR'太大。。。。。。。。。。。。。0.87
0A级警报=一般情况:严重问题0B级警报=潜在的严重问题2C级警报=检查并解释0G级警报=一般警报;检查0警报类型1 CIF构造/语法错误,数据不一致或缺失0警报类型2结构模型可能错误或有缺陷的指示器2警报类型3结构质量可能较低的指示器0警报类型4改进、方法、查询或建议

计算详细信息顶部

数据收集:聪明的(布鲁克,1997);单元格细化:聪明的; 数据缩减:圣保罗(布鲁克,1997);用于求解结构的程序:SHELXS97标准(谢尔德里克,1997);用于优化结构的程序:SHELXL97型(谢尔德里克,1997);分子图形:SHELXTL公司(布鲁克,1997);用于准备出版材料的软件:SHELXTL公司.

N个,N个-双(4-氯苯基)-4-(2-萘-1-基乙烯基)苯胺顶部
水晶数据 顶部
C30H(H)212N个F类(000) = 968
M(M)第页= 466.38D类x个=1.324毫克
单诊所,21/n个熔点=397–401 K
大厅符号:-P 2ynK(K)α辐射,λ= 0.71073 Å
= 9.519 (3) Å864次反射的细胞参数
b条= 12.924 (4) Åθ= 2.7–24.5°
c(c)= 19.027 (6) ŵ=0.30毫米1
β= 90.744 (5)°T型=293千
V(V)=2340.5(12)Å块状,无色
Z轴= 40.32×0.28×0.22毫米
数据收集 顶部
Bruker SMART CCD区域探测器
衍射仪
4133个独立反射
辐射源:细焦点密封管2562次反射> 2σ()
石墨单色仪R(右)整数= 0.037
φω扫描θ最大值= 25.0°,θ最小值= 1.9°
吸收校正:多扫描
(SADABS;布鲁克,1997)
小时=1111
T型最小值= 0.792,T型最大值= 0.937k个=158
11795次测量反射=2122
精炼 顶部
优化于F类20个约束
最小二乘矩阵:完整受约束的氢原子参数
R(右)[F类2> 2σ(F类2)] = 0.043 w个= 1/[σ2(F类o个2)+(0.0369)2+ 0.6497]
哪里= (F类o个2+ 2F类c(c)2)/3
水风险(F类2) = 0.104(Δ/σ)最大值< 0.001
S公司= 1.01Δρ最大值=0.17埃
4133次反射Δρ最小值=0.23埃
298个参数
特殊细节 顶部

几何图形.所有e.s.d.(两个l.s.平面之间二面角的e.s.d.除外)

使用全协方差矩阵进行估计

在估计距离、角度的e.s.d.时单独考虑

和扭转角;e.s.d.细胞内参数之间的相关性仅为

当它们由晶体对称性定义时使用。近似(各向同性)

细胞e.s.d.的处理用于估计涉及l.s.的e.s.d。飞机。

精炼.改进F类2对抗所有反射。加权R(右)-因子水风险和贴合度S公司基于F类2,常规R(右)-因素R(右)基于F类,带有F类设置为零消极的F类2。的阈值表达式F类2>σ(F类2)仅用于计算R(右)-因子(gt).并且与选择反射进行细化无关。R(右)-基于的因素F类2从统计上看大约是两倍大作为那些基于F类、和R(右)-基于所有数据的系数将为甚至更大。

分数原子坐标和各向同性或等效各向同性位移参数(Å2) 顶部
x个z(z)U型国际标准化组织*/U型等式
第1类0.05236 (9)0.34028 (6)0.18291 (4)0.0892 (3)
二氧化氯0.31907 (9)0.84989 (6)0.16601 (3)0.0811 (3)
N1型0.0702 (2)0.77512 (15)0.11224 (9)0.0611 (6)
C1类0.0499(3)0.85760 (18)0.15948 (11)0.0520 (6)
指挥与控制0.0621 (3)0.85739 (19)0.20533 (12)0.0591 (7)
氢气0.12470.80210.20480.071*
C3类0.0819 (3)0.9373 (2)0.25137 (12)0.0601 (7)
H3级0.15750.93470.28180.072*
补体第四成份0.0076 (3)1.02218 (18)0.25402 (11)0.0528(6)
C5型0.1167 (3)1.0219 (2)0.20700 (12)0.0622 (7)
H5型0.17731.07840.20620.075*
C6级0.1393 (3)0.9410 (2)0.16110 (12)0.0621 (7)
H6型0.21560.94300.13110.075*
抄送70.0091 (3)1.10881 (19)0.30287 (12)0.0585 (6)
H7型0.04611.16680.29460.070*
抄送80.0930 (3)1.1139 (2)0.35695 (13)0.0635 (7)
H8型0.14701.05570.36650.076*
C9级0.1090(3)1.2034 (2)0.40374 (13)0.0614 (7)
C10号机组0.0953 (3)1.3018(2)0.37880 (15)0.0866 (9)
H10型0.07421.31150.33170.104*
C11号机组0.1120 (4)1.3884 (2)0.4217 (2)0.1064 (12)
H11型0.10101.45440.40310.128*
第12条0.1441 (4)1.3766 (3)0.49016 (19)0.0993 (11)
H12型0.15631.43470.51820.119*
第13页0.1591 (3)1.2781 (2)0.51953 (15)0.0712 (8)
第14项0.1880 (3)1.2633 (3)0.59142 (16)0.0891 (10)
H14型0.20211.32090.61980.107*
第15项0.1958 (3)1.1689 (3)1991年6月(16)0.0895 (10)
H15型0.21391.16150.66760.107*
第16号0.1767 (3)1.0820 (2)0.57839 (15)0.0779 (8)
H16型0.18241.01650.59840.094*
第17页0.1500 (3)1.0918 (2)0.50895(14)0.0647 (7)
H17型0.13771.03250.48200.078*
第18号0.1403 (2)1.1896 (2)0.47649 (13)0.0578 (6)
第19号0.0381 (2)0.67210 (18)0.13048 (11)0.0514 (6)
第20页0.0205 (3)0.6061 (2)0.08109 (12)0.0583 (6)
H20(H20)0.04170.63090.03630.070*
C21型0.0480 (3)0.5050(2)0.09696 (13)0.0629 (7)
H21型0.08630.46120.06300.075*
C22型0.0189 (3)0.46869 (18)0.16311 (13)0.0578 (6)
C23型0.0368 (3)0.53245 (19)0.21332 (12)0.0636 (7)
H23(H23)0.05530.50740.25830.076*
C24型0.0655 (3)0.63400 (19)0.19714 (12)0.0617 (7)
硫酸0.10380.67740.23140.074*
C25型0.1308 (3)0.79378 (18)0.04526 (11)0.0521 (6)
C26型0.2452 (3)0.7373 (2)0.02375 (13)0.0612(7)
H26型0.28430.68760.05350.073*
第27页0.3021(3)0.7539 (2)0.04123 (13)0.0619 (7)
H27型0.37840.71490.05590.074*
C28型0.2459 (3)0.82843 (18)0.08428 (12)0.0538 (6)
C29型0.1325 (3)0.88498 (19)0.06412 (12)0.0629(7)
H29型0.09520.93560.09370.075*
C30型0.0738 (3)0.86644 (19)0.00049 (12)0.0629 (7)
H30型0.00530.90340.01390.076*
原子位移参数(2) 顶部
U型11U型22U型33U型12U型13U型23
第1类0.1108 (7)0.0619 (4)0.0953 (6)0.0199(4)0.0193 (5)0.0011 (4)
二氧化氯0.1074 (6)0.0777(5)0.0591 (4)0.0118 (4)0.0304 (4)0.0015 (4)
N1型0.0895 (16)0.0508 (12)0.0436 (11)0.0005 (11)0.0170 (10)0.0005 (10)
C1类0.0625 (16)0.0538 (15)0.0399 (12)0.0009 (13)0.0050(11)0.0014 (11)
指挥与控制0.0669 (17)0.0542 (15)0.0565 (15)0.0104 (13)0.0090 (13)0.0033 (12)
C3类0.0626 (16)0.0668 (17)0.0514 (15)0.0023 (14)0.0135 (12)0.0049 (13)
补体第四成份0.0613 (16)0.0541 (15)0.0429 (13)0.0032 (13)0.0006(12)0.0006 (11)
C5型0.0691 (17)0.0636 (16)0.0541 (15)0.0176(14)0.0054 (13)0.0020 (13)
C6级0.0639 (17)0.0731 (18)0.0497 (14)0.0097 (14)0.0159 (12)0.0042 (13)
抄送70.0710 (17)0.0543 (15)0.0501 (15)0.0030 (13)0.0010 (13)0.0004(12)
抄送80.0707 (18)0.0650 (17)0.0548 (16)0.0020 (14)0.0019 (14)0.0058 (13)
C9级0.0641 (17)0.0610 (17)0.0589 (16)0.0108 (13)0.0056 (13)0.0075 (14)
C10号机组0.120 (3)0.069 (2)0.0703 (19)0.0240 (18)0.0030 (17)0.0050(16)
C11号机组0.158 (4)0.0565 (19)0.105 (3)0.031 (2)0.004(2)0.0038 (19)
第12条0.130 (3)0.071 (2)0.098 (3)0.034 (2)0.004 (2)0.0216 (19)
第13页0.0712 (19)0.072 (2)0.0706 (19)0.0195 (15)0.0000 (14)0.0178 (15)
第14项0.090 (2)0.105(3)0.072 (2)0.022 (2)0.0133 (17)0.0316 (19)
第15项0.087 (2)0.119 (3)0.0631 (19)0.006 (2)0.0131 (16)0.009 (2)
第16号0.079 (2)0.089 (2)0.0661 (19)0.0001 (17)0.0044 (15)0.0035 (17)
第17页0.0638 (17)0.0697(18)0.0606 (17)0.0013 (14)0.0014 (13)0.0117 (14)
第18号0.0472(15)0.0672 (17)0.0587 (15)0.0107 (13)0.0056 (12)0.0105 (14)
第19号0.0582 (15)0.0520 (14)0.0442 (13)0.0017 (12)0.0083 (11)0.0006 (11)
第20页0.0644 (16)0.0693 (17)0.0412 (13)0.0024(14)0.0018 (12)0.0009 (13)
C21型0.0636 (17)0.0712 (19)0.0539 (16)0.0095 (14)0.0052 (13)0.0134 (13)
C22型0.0579 (16)0.0544 (15)0.0613 (16)0.0059 (12)0.0121 (12)0.0013 (13)
C23型0.0820 (19)0.0619 (17)0.0468 (14)0.0004(15)0.0001 (13)0.0084 (13)
C24型0.0825 (19)0.0553 (16)0.0470(14)0.0062 (14)0.0067 (13)0.0014 (12)
C25型0.0619 (16)0.0519 (14)0.0428 (13)0.0013 (12)0.0082 (11)0.0003 (11)
C26型0.0581 (16)0.0665 (17)0.0591 (16)0.0095 (14)0.0003 (13)0.0143(13)
第27页0.0512 (15)0.0690 (17)0.0658 (16)0.0043 (13)0.0115 (13)0.0014 (14)
C28型0.0628 (16)0.0529 (15)0.0460 (13)0.0060 (13)0.0094 (12)0.0034 (12)
C29型0.0830 (19)0.0572 (15)0.0485 (15)0.0121 (14)0.0060 (13)0.0086(12)
C30型0.0728 (18)0.0609 (16)0.0554 (15)0.0188 (14)0.0122(13)0.0043 (13)
几何参数(λ,º) 顶部
氯离子-C221.732 (3)C13至C181.419 (3)
氯-2-C281.734 (2)C14-C15号1.337 (4)
N1-C1型1.409 (3)C14-H14型0.9300
N1-C19型1.410 (3)C15至C161.386 (4)
N1-C25型1.426 (3)C15-H15型0.9300
C1-C6号机组1.374 (3)C16-C17号1.355 (3)
C1-C2类1.386 (3)C16-H16型0.9300
C2-C3型1.369 (3)第17-18页1.411 (3)
C2-H2型0.9300C17-H17型0.9300
C3-C4型1.389 (3)C19-C20型1.381 (3)
C3-H3型0.9300C19-C24号1.382 (3)
C4-C5型1.380 (3)C20-C21型1.368 (3)
C4至C71.465 (3)C20至H200.9300
C5至C61.382 (3)C21-C22型1.368 (3)
C5-H5型0.9300C21-H21型0.9300
C6-H6型0.9300C22-C23型1.364 (3)
C7-C8号机组1.312 (3)C23-C24型1.376 (3)
C7-H7型0.9300C23-H23型0.9300
C8-C9型1.468(3)C24-H24型0.9300
C8-H8型0.9300C25-C30型1.375 (3)
C9-C10型1.364 (4)C25-C26型1.378 (3)
C9-C18型1.431 (3)C26-C27型1.373 (3)
C10-C111.396 (4)C26-H26型0.9300
C10-H10型0.9300C27-C28型1.369 (3)
C11-C12号机组1.350 (4)C27-H27型0.9300
C11-H11型0.9300C28-C29型1.363 (3)
C12-C13型1.398 (4)C29-C301.378 (3)
C12-H12型0.9300C29-H29型0.9300
C13至C141.412 (4)C30-H30型0.9300
C1-N1-C19121.68 (18)C16-C15-H15型120
C1-N1-C25型120.16 (19)C17-C16-C15型120.5 (3)
C19-N1-C25号118.09 (18)C17-C16-H16型119.7
C6-C1-C2型118.0 (2)C15-C16-H16型119.7
C6-C1-N1型121.2 (2)C16-C17-C18型121.6 (3)
C2-C1-N1型120.8 (2)C16-C17-H17型119.2
C3-C2-C1121.0 (2)C18-C17-H17型119.2
C3-C2-H2119.5C17-C18-C13型117.4 (2)
C1-C2-H2119.5C17-C18-C9123.4 (2)
C2-C3-C4型122.0 (2)C13-C18-C9119.2 (2)
C2-C3-H3型119C20-C19-C24型118.3 (2)
C4-C3-H3型119C20-C19-N1型120.1 (2)
C5-C4-C3116.2 (2)C24-C19-N1型121.5(2)
C5-C4-C7120.1 (2)C21-C20-C19型121.1 (2)
C3-C4-C7型123.7 (2)C21-C20-H20型119.5
C4-C5-C6122.4 (2)C19-C20-H20型119.5
C4-C5-H5型118.8C20-C21-C22型119.6 (2)
C6-C5-H5型118.8C20-C21-H21型120.2
C1-C6-C5型120.5 (2)C22-C21-H21120.2
C1-C6-H6型119.8C23-C22-C21型120.6 (2)
C5-C6-H6119.8C23-C22-Cl1型119.8 (2)
C8-C7-C4127.4 (2)C21-C22-Cl1型119.5 (2)
C8-C7-H7型116.3C22-C23-C24119.7 (2)
C4-C7-H7型116.3C22-C23-H23型120.1
C7-C8-C9125.7 (3)C24-C23-H23型120.1
C7-C8-H8型117.1C23-C24-C19型120.6 (2)
C9-C8-H8117.1C23-C24-H24型119.7
C10-C9-C18号机组118.3 (2)C19-C24-H24型119.7
C10-C9-C8号机组120.8(2)C30-C25-C26型119.0 (2)
C18-C9-C8120.9 (2)C30-C25-N1型120.5 (2)
C9-C10-C11122.2 (3)C26-C25-N1型120.4 (2)
C9-C10-H10118.9C27-C26-C25型120.5 (2)
C11-C10-H10型118.9C27-C26-H26型119.8
C12-C11-C10120.1(3)C25-C26-H26型119.8
C12-C11-H11型119.9C28-C27-C26型119.5 (2)
C10-C11-H11号机组119.9C28-C27-H27型120.2
C11-C12-C13型121.0 (3)C26-C27-H27型120.2
C11-C12-H12型119.5C29-C28-C27型120.9 (2)
C13-C12-H12型119.5C29-C28-Cl2型119.69 (19)
C12-C13-C14型122.2 (3)C27-C28-Cl2119.4 (2)
C12-C13-C18型119.2 (3)C28-C29-C30型119.3 (2)
C14-C13-C18型118.5 (3)C28-C29-H29型120.3
C15-C14-C13型121.9 (3)C30-C29-H29型120.3
C15-C14-H14型119C25-C30-C29120.7 (2)
C13-C14-H14型119C25-C30-H30型119.7
C14-C15-C16120.0 (3)C29-C30-H30型119.7
C14-C15-H15型120
C19-N1-C1-C6145.4 (2)C12-C13-C18-C91.1 (4)
C25-N1-C1-C631.5 (3)C14-C13-C18-C9179.1 (2)
C19-N1-C1-C235.2 (3)C10-C9-C18-C17176.8 (3)
C25-N1-C1-C2型147.8(2)C8-C9-C18-C173.7 (4)
C6-C1-C2-C3型0.8 (4)C10-C9-C18-C131.4 (4)
N1-C1-C2-C3179.9 (2)C8-C9-C18-C13号机组178.1 (2)
C1-C2-C3-C4型0.6 (4)C1-N1-C19-C20142.0 (2)
C2-C3-C4-50.7 (4)C25-N1-C19-C20型41.0 (3)
C2-C3-C4-C7型179.4 (2)C1-N1-C19-C2438.9 (3)
C3-C4-C5-C6型1.9 (4)C25-N1-C19-C24型138.1 (2)
C7-C4-C5-C6178.3 (2)C24-C19-C20-C21型1.4 (4)
C2-C1-C6-C5型0.4 (4)N1-C19-C20-C21177.7 (2)
N1-C1-C6-C5型179.0 (2)C19-C20-C21-C22型0.9(4)
C4-C5-C6-C1型1.7 (4)C20-C21-C22-C23型0.2 (4)
C5-C4-C7-C8169.1 (3)C20-C21-C22-Cl1型179.46 (19)
C3-C4-C7-C811.1 (4)C21-C22-C23-C240.8 (4)
C4-C7-C8-C9178.5 (2)Cl1-C22-C23-C24178.9 (2)
C7-C8-C9-C1032.7 (4)C22-C23-C24-C190.2 (4)
C7-C8-C9-C18147.8 (3)C20-C19-C24-C23型0.9 (4)
C18-C9-C10-C110.5 (5)N1-C19-C24-C23型178.3 (2)
C8-C9-C10-C11号机组179.0 (3)C1-N1-C25-C3054.4 (3)
C9-C10-C11-C120.7 (6)C19-N1-C25-C30型128.5 (3)
C10-C11-C12-C130.9(6)C1-N1-C25-C26127.2 (3)
C11-C12-C13-C14177.9 (3)C19-N1-C25-C26型49.9 (3)
C11-C12-C13-C180.0 (5)C30-C25-C26-C270.5 (4)
C12-C13-C14-C15176.8 (3)N1-C25-C26-C27178.8 (2)
C18-C13-C14-C151.1 (5)C25-C26-C27-C281.1 (4)
C13-C14-C15-C160.8 (5)C26-C27-C28-C291.3 (4)
C14-C15-C16-C170.1 (5)C26-C27-C28-Cl2型179.45 (19)
C15-C16-C17-C180.1 (4)C27-C28-C29-C300.2 (4)
C16-C17-C18-C130.3 (4)Cl2-C28-C29-C30179.1 (2)
C16-C17-C18-C9178.5 (2)C26-C25-C30-C29型2.0(4)
C12-C13-C18-C17177.1 (3)N1-C25-C30-C29型179.7 (2)
C14-C13-C18-C170.9 (4)C28-C29-C30-C25型1.8 (4)
 

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