Crystallography Open Database

Information card for entry 4000699

Preview

Coordinates	4000699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H14 Br N5 S2
Calculated formula	C7 H14 Br N5 S2
SMILES	c1ccc[nH+]c1.NC(=S)N.NC(=S)N.[Br-]
Title of publication	Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR
Authors of publication	Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman
Journal of publication	Chemistry of Material
Year of publication	2000
Journal volume	12
Pages of publication	3561 - 3569
a	14.431 ± 0.002 Å
b	10.984 ± 0.002 Å
c	8.291 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1314.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P 21 c n
Hall space group symbol	P -2n 2a
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.05
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4000699.cif
178377	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000699.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4000699.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000699.cif
27938	2011-10-07	../uploads/cif-deposit/cod/cif Adding structures of 4000693, 4000694, 4000695, 4000696, 4000697, 4000698, 4000699 via cif-deposit CGI script.	4000699.cif