Crystallography Open Database

Information card for entry 4000691

Preview

Coordinates	4000691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H26 N6 O S3
Calculated formula	C11 H26 N6 O S3
SMILES	O=C1CCCCCCC1.S=C(N)N.S=C(N)N.S=C(N)N
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	12.746 ± 0.007 Å
b	15.6205 ± 0.0017 Å
c	10.3555 ± 0.0014 Å
α	90°
β	117.134 ± 0.008°
γ	90°
Cell volume	1834.9 ± 1.1 Å³
Cell temperature	280 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for all reflections included in the refinement	0.0436
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
178377 (current)	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.	4000691.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4000691.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000691.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.	4000691.cif