THE CRYSTAL-STRUCTURE OF TRIPHENDIOXAZINE AS SOLVED BY A NEW AB-INITIO METHOD UTILIZING HIGH-RESOLUTION POWDER DIFFRACTION AND COMPUTATIONAL CHEMISTRY TECHNIQUES

被引：6

作者：

FAGAN, PG

ROBERTS, KJ

DOCHERTY, R

CHORLTON, AP

POTTS, GD

JONES, W

机构：

[1] ZENECA SPECIAL,RES CTR,MANCHESTER M9 3DA,LANCS,ENGLAND

[2] UNIV CAMBRIDGE,DEPT CHEM,CAMBRIDGE CB2 1EW,ENGLAND

[3] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 1994年 / 248卷

关键词：

D O I：

10.1080/10587259408027183

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The crystal structure of Triphendioxazine has been solved by using a combination of high resolution powder diffraction and a number of computational chemistry techniques. The unit cell is bimolecular, space group P2(1)/c with a=6.875 Angstrom, b=5.197 Angstrom, c=17.735 Angstrom and beta=93.617 degrees. Validation of the approach is mediated through an independent single crystal analysis.

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页码：277 / 289

页数：13

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