Crystallography Open Database

Information card for entry 4000694

Preview

Coordinates	4000694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H14 I N5 S2
Calculated formula	C7 H14 I N5 S2
SMILES	c1ccc[nH+]c1.NC(=S)N.NC(=S)N.[I-]
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	14.869 Å
b	11.312 Å
c	8.305 Å
α	90°
β	90°
γ	90°
Cell volume	1396.89 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.035
Weighted residual factors for significantly intense reflections	0.038
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	4000694.cif
178377	2016-03-20	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000694.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4000694.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000694.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.	4000694.cif