Crystallography Open Database

Information card for entry 4507643

Preview

Coordinates	4507643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H10 N2 S
Calculated formula	C4 H10 N2 S
SMILES	S=C(N(C)C)NC
Title of publication	Structural, Thermodynamic, and Kinetic Aspects of the Polymorphism of Trimethylthiourea: The Influence of Kinetics on the Transformations between Polymorphs
Authors of publication	Näther, Christian; Jess, Inke; Jones, Peter G.; Taouss, Christina; Teschmit, Nicole
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1676
a	8.5206 ± 0.0003 Å
b	7.8048 ± 0.0003 Å
c	18.6978 ± 0.0005 Å
α	90°
β	90.034 ± 0.003°
γ	90°
Cell volume	1243.43 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0306
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179612 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/76.	4507643.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507643.cif
85601	2013-05-07	cif/ Adding structures of 4507643 via cif-deposit CGI script.	4507643.cif