Crystallography Open Database

Information card for entry 4507644

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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	4.9388 ± 0.0002 Å
b	11.653 ± 0.0004 Å
c	11.0955 ± 0.0005 Å
α	90°
β	101.202 ± 0.004°
γ	90°
Cell volume	626.4 ± 0.04 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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