X-Form metal-free phthalocyanine: crystal structure determination using a combination of high-resolution X-ray powder diffraction and molecular modelling techniques
X-Form metal-free phthalocyanine: crystal structure determination using a combination of high-resolution X-ray powder diffraction and molecular modelling techniques
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DOI：
10.1039/p29960001527
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
R. Hammond;K. Roberts;R. Docherty;M. Edmondson;R. Gairns
中科院分区：
文献类型：
--
作者：
R. Hammond;K. Roberts;R. Docherty;M. Edmondson;R. Gairns
A combination of high resolution X-ray diffraction and molecular modelling techniques have been used to determine (Rwp= 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 P21/a) with lattice parameters a= 10.63, b= 23.15, c= 4.89 A, β= 95.98° in a ‘herring-bone’ molecular packing motif with a smaller angle (50°) than is found in the more stable β-polymorph (89°).
