Crystallography Open Database

Information card for entry 4000688

Preview

Coordinates	4000688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H28 N6 S3
Calculated formula	C11 H28 N6 S3
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	12.465 ± 0.005 Å
b	15.555 ± 0.007 Å
c	10.392 ± 0.004 Å
α	90°
β	113.99 ± 0.03°
γ	90°
Cell volume	1840.9 ± 1.4 Å³
Cell temperature	210 K
Ambient diffraction temperature	210 K
Number of distinct elements	4
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	0.0573
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.0086
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.	4000688.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4000688.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000688.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.	4000688.cif