Crystallography Open Database

Information card for entry 2238598

Preview

Coordinates	2238598.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Chloro-<i>N</i>-[<i>N</i>-(furan-2-carbonyl)hydrazinocarbothioyl]benzamide
Formula	C13 H10 Cl N3 O3 S
Calculated formula	C13 H10 Cl N3 O3 S
SMILES	S=C(NC(=O)c1cccc(c1)Cl)NNC(=O)c1ccco1
Title of publication	3-Chloro-<i>N</i>-[<i>N</i>-(furan-2-carbonyl)hydrazinocarbothioyl]benzamide
Authors of publication	Yamin, Bohari M.; Yusof, Diyana; Hasbullah, Siti Aishah
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1567
a	7.286 ± 0.004 Å
b	15.148 ± 0.008 Å
c	25.84 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	2852 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2238598.cif
89531	2013-11-06	cif/ Adding structures of 2238598 via cif-deposit CGI script.	2238598.cif