Crystallography Open Database

Information card for entry 4511308

Preview

Coordinates	4511308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br2 N2 O2 S
Calculated formula	C20 H16 Br2 N2 O2 S
SMILES	Brc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ccc(Br)cc2)cc1
Title of publication	Kinetic and Thermodynamic Conformational Polymorphs of Bis(p-tolyl) Ketonep-Tosylhydrazone: The Curtin−Hammett Principle in Crystallization
Authors of publication	Roy, Saikat; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	10
Pages of publication	2047
a	11.4666 ± 0.0007 Å
b	15.5694 ± 0.0009 Å
c	22.2113 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3965.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0344
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179660 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13.	4511308.cif
116912	2014-06-14	cif/ Adding structures of 4511308 via cif-deposit CGI script.	4511308.cif