Crystallography Open Database

Information card for entry 4506050

Preview

Coordinates	4506050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6 N2 O S
Calculated formula	C5 H6 N2 O S
SMILES	S=C1NC(=CC(=O)N1)C
Title of publication	From a Single Molecule to Molecular Crystal Architectures: Structural and Energetic Studies of Selected Uracil Derivatives
Authors of publication	Jarzembska, Katarzyna N.; Kubsik, Marcin; Kamiński, Radosław; Woźniak, Krzysztof; Dominiak, Paulina M.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	5
Pages of publication	2508
a	4.3405 ± 0.0001 Å
b	14.458 ± 0.0005 Å
c	9.5743 ± 0.0003 Å
α	90°
β	90.758 ± 0.003°
γ	90°
Cell volume	600.78 ± 0.03 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0241
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
179596 (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 4/50/60.	4506050.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506050.cif
57492	2012-05-18	cif/ Adding structures of 4506050 via cif-deposit CGI script.	4506050.cif