Crystallography Open Database

Information card for entry 7215939

Preview

Coordinates	7215939.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tribromo sulfonylhydrazone
Chemical name	tribromo sulfonylhydrazone
Formula	C19 H13 Br3 N2 O2 S
Calculated formula	C19 H13 Br3 N2 O2 S
SMILES	Brc1ccc(cc1)S(=O)(=O)NN=C(c1ccc(Br)cc1)c1ccc(Br)cc1
Title of publication	Polymorphism and isostructurality in sulfonylhydrazones
Authors of publication	Thakuria, Ranjit; Nath, Naba K.; Roy, Saikat; Nangia, Ashwini
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4681
a	23.334 ± 0.008 Å
b	11.594 ± 0.004 Å
c	15.6 ± 0.005 Å
α	90°
β	103.035 ± 0.005°
γ	90°
Cell volume	4112 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
180490 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/59.	7215939.cif
113858	2014-05-16	cif/ Adding structures of 7215935, 7215936, 7215937, 7215938, 7215939, 7215940 via cif-deposit CGI script.	7215939.cif