X-form metal-free phthalocyanine: Crystal structure determination using a combination of high-resolution X-ray powder diffraction and molecular modelling techniques

被引：39

作者：

Hammond, RB ^{[1
]}

Roberts, KJ ^{[1
]}

Docherty, R ^{[1
]}

Edmondson, M ^{[1
]}

Gairns, R ^{[1
]}

机构：

[1] ZENECA SPECIALTIES RES CTR,MANCHESTER M9 8ZS,LANCS,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1996年 / 08期

关键词：

D O I：

10.1039/p29960001527

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

A combination of high resolution X-ray diffraction and molecular modelling techniques have been used to determine (R(wp) = -12.51%) the crystal structure of the X-form of metal-free phthalocyanine, It was found to crystallise in a bimolecular monoclinic unit cell (space group P2(1)/a) with lattice parameters a = 10.63, b = 23.15, c = 4.89 Angstrom, beta = 95.98 degrees in a 'herring-bone' molecular packing motif with a smaller angle (50 degrees) than is found in the more stable beta-polymorph (89 degrees).

引用

页码：1527 / 1528

页数：2

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