Crystallography Open Database

Information card for entry 4507189

Preview

Coordinates	4507189.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	thiourea hydrate
Formula	C H5.33 N2 O0.67 S
Calculated formula	C H5.33333 N2 O0.666667 S
Title of publication	Pressure-Dependent Formation and Decomposition of Thiourea Hydrates
Authors of publication	Tomkowiak, Hanna; Olejniczak, Anna; Katrusiak, Andrzej
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	1
Pages of publication	121
a	8.02 ± 0.002 Å
b	8.649 ± 0.006 Å
c	16.645 ± 0.011 Å
α	90°
β	90.78 ± 0.05°
γ	90°
Cell volume	1154.5 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	700000 kPa
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1864
Residual factor for significantly intense reflections	0.1761
Weighted residual factors for significantly intense reflections	0.3419
Weighted residual factors for all reflections included in the refinement	0.3463
Goodness-of-fit parameter for all reflections included in the refinement	2.116
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
179607 (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 4/50/71.	4507189.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507189.cif
73845	2013-02-21	cif/ Adding structures of 4507189, 4507190 via cif-deposit CGI script.	4507189.cif