Crystallography Open Database

Information card for entry 4000687

Preview

Coordinates	4000687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H28 N6 S3
Calculated formula	C11 H12 N6 S3
SMILES	NC(=S)N.NC(=S)N.NC(=S)N.C1CCCCCCC1
Title of publication	Investigations of the Phase Transitions in Thiourea Inclusion Compounds with Cycloheptane, Cyclooctane, and Cyclooctanone
Authors of publication	Thierry Maris; Michael J. Henson; Stephen J. Heyes; Keith Prout
Journal of publication	Chem. Mater.
Year of publication	2001
Journal volume	13
Pages of publication	2483 - 2492
a	16.225 ± 0.002 Å
b	16.225 ± 0.002 Å
c	12.488 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	2847 ± 1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	0.9657
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4000687.cif
170537	2015-11-25	cif/4 Fixing Z and Z' values and formulae	4000687.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4000687.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000687.cif
26836	2011-09-27	../uploads/cif-deposit/cod/cif Adding structures of 4000685, 4000686, 4000687, 4000688, 4000689, 4000690, 4000691, 4000692 via cif-deposit CGI script.	4000687.cif