A synchrotron X-ray powder diffraction study of 4-(2,3,4-trifluorophenyl)-1,2,3,5-dithiadiazolyl. Crystal structure determination using a global optimisation method

被引：18

作者：

Bell, AMT

Smith, JNB

Attfield, JP

Rawson, JM

Shankland, K

David, WIF

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

[2] CCLRC Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

来源：

NEW JOURNAL OF CHEMISTRY | 1999年 / 23卷 / 06期

关键词：

D O I：

10.1039/a902534k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The crystal structure of the title compound, C6H2F3CNSSN, containing two independent molecules in the asymmetric unit, was determined from synchrotron powder X-ray diffraction data using a global optimisation model building method and confirmed using rigid-body Rietveld refinement; the asymmetric unit contains two independent molecules linked through intermolecular S ... S contacts at 3.25 and 3.30 Angstrom.

引用

页码：565 / 567

页数：3

共 21 条

[1] Solving crystal structures of molecular solids without single crystals: a simulated annealing approach [J].

Andreev, YG ;

Bruce, PG .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1998, (24) :4071-4080

[2] Modification of molecular packing: crystal structures and magnetic properties of monomeric and dimeric difluorophenyl-1,2,3,5-dithiadiazolyl radicals [J].

Banister, AJ ;

Batsanov, AS ;

Dawe, OG ;

Herbertson, PL ;

Howard, JAK ;

Lynn, S ;

May, I ;

Smith, JNB ;

Rawson, JM ;

Rogers, TE ;

Tanner, BK ;

Antorrena, G ;

Palacio, F .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1997, (15) :2539-2541

[3]

Banister AJ, 1997, PHOSPHORUS SULFUR, V124, P553

[4] Spontaneous magnetization in a sulfur-nitrogen radical at 36 K [J].

Banister, AJ ;

Bricklebank, N ;

Lavender, I ;

Rawson, JM ;

Gregory, CI ;

Tanner, BK ;

Clegg, W ;

Elsegood, MRJ ;

Palacio, F .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1996, 35 (21) :2533-2535

[5] Synthesis, electrochemistry, structure, and magnetic susceptibility of 5-tert-butyl-1,3-bis-(1,2,3,5-dithiadiazolyl)benzene.: Structural effect of the bulky substituent [J].

Beekman, RA ;

Boeré, RT ;

Moock, KH ;

Parvez, M .

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1998, 76 (01) :85-93

[6] CONDUCTING CHARGE-TRANSFER SALTS BASED ON NEUTRAL PI-RADICALS [J].

BRYAN, CD ;

CORDES, AW ;

FLEMING, RM ;

GEORGE, NA ;

GLARUM, SH ;

HADDON, RC ;

OAKLEY, RT ;

PALSTRA, TTM ;

PEREL, AS ;

SCHNEEMEYER, LF ;

WASZCZAK, JV .

NATURE, 1993, 365 (6449) :821-823

[7] A 2-CIRCLE POWDER DIFFRACTOMETER FOR SYNCHROTRON RADIATION WITH A CLOSED-LOOP ENCODER FEEDBACK-SYSTEM [J].

CERNIK, RJ ;

MURRAY, PK ;

PATTISON, P ;

FITCH, AN .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1990, 23 :292-296

[8] A 2-CIRCLE POWDER DIFFRACTOMETER FOR SYNCHROTRON RADIATION ON STATION 2.3 AT THE SRS [J].

COLLINS, SP ;

CERNIK, RJ ;

PATTISON, P ;

BELL, AMT ;

FITCH, AN .

REVIEW OF SCIENTIFIC INSTRUMENTS, 1992, 63 (01) :1013-1014

[9] MOLECULAR CONDUCTORS FROM NEUTRAL HETEROCYCLIC PI-RADICALS [J].

CORDES, AW ;

HADDON, RC ;

OAKLEY, RT .

ADVANCED MATERIALS, 1994, 6 (10) :798-802

[10] Routine determination of molecular crystal structures from powder diffraction data [J].

David, WIF ;

Shankland, K ;

Shankland, N .

CHEMICAL COMMUNICATIONS, 1998, (08) :931-932

← 1 2 3 →