Crystallography Open Database

Information card for entry 2311945

2311944 << 2311945 >> 2311946

Preview

Coordinates	2311945.cif
Original IUCr paper	HTML

Structure parameters

Common name	2-thiouracil
Chemical name	2-Thiouracil
Formula	C4 H4 N2 O S
Calculated formula	C4 H4 N2 O S
SMILES	C1(=S)NC=CC(=O)N1
Title of publication	Structural and computational analysis of intermolecular interactions in a new 2-thiouracil polymorph.
Authors of publication	Fabijanić, Ivana; Matković-Čalogović, Dubravka; Pilepić, Viktor; Sanković, Krešimir
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1078 - 1086
a	4.1043 ± 0.0002 Å
b	11.0458 ± 0.0004 Å
c	12.0465 ± 0.0004 Å
α	90°
β	93.74 ± 0.003°
γ	90°
Cell volume	544.97 ± 0.04 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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 all reflections	0.0364
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
246181 (current)	2019-12-26	cif/ Adding structures of 2311945 via cif-deposit CGI script.	2311945.cif