Crystallography Open Database

Information card for entry 2238397

Preview

Coordinates	2238397.cif
Original IUCr paper	HTML

Structure parameters

Common name	5-Bromoisatin-3-thiosemicarbazone
Chemical name	1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazone
Formula	C9 H7 Br N4 O S
Calculated formula	C9 H7 Br N4 O S
SMILES	NC(=S)N/N=C1\C(=O)Nc2c1cc(Br)cc2
Title of publication	1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazone
Authors of publication	Bandeira, Katlen C. T.; Bresolin, Leandro; Näther, Christian; Jess, Inke; Oliveira, Adriano B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	8
Pages of publication	o1251 - o1252
a	4.0185 ± 0.0002 Å
b	14.6418 ± 0.0008 Å
c	18.8276 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1107.78 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238397.cif
88242	2013-09-04	cif/ Adding structures of 2238397 via cif-deposit CGI script.	2238397.cif