Crystallography Open Database

Information card for entry 8103079

Preview

Coordinates	8103079.cif

Structure parameters

Formula	C9 H5 F N2 O3 S
Calculated formula	C9 H5 F N2 O3 S
SMILES	s1cccc1C(=O)N1C(=O)NC=C(F)C1=O
Title of publication	Crystal structure of 5-fluoro-3-(thiophene-2-carbonyl)pyrimidine-2,4(1H,3H)-dione, C9H5FN2O3S
Authors of publication	Yi-Feng Zhu; Mei-Rong Li; Xiao-Qing Cai; Mao-Lin Hu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	107
a	5.574 ± 0.004 Å
b	19.77 ± 0.015 Å
c	8.866 ± 0.007 Å
α	90°
β	100.49 ± 0.014°
γ	90°
Cell volume	960.7 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0597
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103079.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103079.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103079.cif
28986	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103079 via cif-deposit CGI script.	8103079.cif