The crystal structure of isoviolanthrone (isodibenzanthrone)
The crystal structure of isoviolanthrone (isodibenzanthrone)
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DOI：
10.1107/s0365110x64002596
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发表时间：
1964-08
期刊：
影响因子：
--
通讯作者：
W. Bolton
中科院分区：
文献类型：
--
作者：
W. Bolton
还原染料异紫蒽酮（isodibenzanthrone）C34H160~ 的晶体结构已从三维照片数据中解出并通过最小二乘法精修。空间群为P21/c，a--15.21，b=3.825，c=33.12/~，不对称单元中有两个独立的分子。通过将傅里叶变换考虑应用于整个加权倒易晶格，可以找到它们的方向和相对位置。该结构与异构紫蒽酮的结构非常相似（在前面的论文中报道过），特别是分子堆积是堆叠犁铧型的。分子与平面性存在显着偏差，形式上的单 CC 键值较低，平均值为 1-45+ 0.01 _~，表明激发的规范形式的贡献相当大。
The crystal structure of the vat dye isoviolanthrone (isodibenzanthrone), C34H160~, has been solved from three-dimensional photographic data and refined by least squares. The space group is P21/c with a--15.21, b= 3.825, c= 33.12/~, and there are two independent molecules in the asymmetric unit. Their orientations and relative positions have been found by the application of Fourier transform considerations to the whole weighted reciprocal lattice. The structure is remarkably similar to that of the isomeric violanthrone (reported in the preceding paper) and in particular the molecular packing is of the stacked ploughshare type. There are significant deviations of the molecule from planarity and the low value of formally single CC bonds, with a mean of 1-45+ 0.01 _~, suggests appreciable contributions from excited canonical forms.