The crystal and molecular structure of dibenzoselenophene, C12H8Se
The crystal and molecular structure of dibenzoselenophene, C12H8Se
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二苯并硒吩 C12H8Se 的晶体和分子结构
DOI：
10.1107/s0567740870002881
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发表时间：
1970
期刊：
影响因子：
--
通讯作者：
J. Mccullough
中科院分区：
文献类型：
--
作者：
H. Hope;C. Knobler;J. Mccullough
二苯并硒代蒽形成无色正交晶体，晶胞尺寸a= 19.851（20），B= 21.244（10）和e= 8.895（10）A。~空间群为Pbca;晶胞中有16个分子，非对称单元中有两个分子。在Picker自动衍射仪上测量4063次反射的强度，并校正吸收和二次消光。通过使用三维Patterson和差分傅立叶合成来解决该结构，并通过全矩阵最小二乘法程序来细化，对于3002个观察到的反射，最终R指数为0.035。单独的五元环和六元环是平面的，但六元环与相应的五元环显示出显著的二面角（0 - 5至1 - 2）。化学当量键长和键角的独立观察值与以下热运动校正后的平均值”Se-C，1”899（5）] k; CC（在六元环中），1 - 371（7）至1-398（7）/-; CC（六元环之间）1.453（7），~; C-Se-C，86.7（2）和CCC（六元环中）118 ~（1）（5）至121.6（5）。
Dibenzoselenophene forms colorless, orthorhombic crystals with cell dimensions a= 19.851 (20), b= 21.244 (10) and e= 8.895 (10) A. The~ space group is Pbca; there are 16 molecules in the unit cell, and two molecules in the asymmetric unit. The intensities of 4063 reflections were measured on a Picker automated diffractometer and were corrected for absorption and secondary extinction. The structure was solved by use of three-dimensional Patterson and difference Fourier syntheses and refined by fullmatrix least-squares procedures to a final R index of 0.035 for 3002 observed reflections. The individual five-and six-membered rings are planar, but the six-membered rings show significant dihedral angles (0" 5 to 1" 2) with the respective five-membered rings. The independently observed values for chemically equivalent bond lengths and angles are in good agreement, with the following average values after correction for thermal motion" Se-C, 1" 899 (5)] k; CC (in the six-membered rings), 1" 371 (7) to 1-398 (7)/~; CC (between the six-membered rings), 1.453 (7),~; C-Se-C, 86.7 (2) and CCC (in the six-membered rings) 118" 1 (5) to 121.6 (5).