Crystallography Open Database

Information card for entry 4511313

Preview

Coordinates	4511313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O2 S
Calculated formula	C22 H22 N2 O2 S
SMILES	S(=O)(=O)(NN=C(c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
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	8.2971 ± 0.0005 Å
b	39.758 ± 0.003 Å
c	5.9349 ± 0.0004 Å
α	90°
β	97.294 ± 0.001°
γ	90°
Cell volume	1941.9 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.052
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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.	4511313.cif
116917	2014-06-14	cif/ Adding structures of 4511313 via cif-deposit CGI script.	4511313.cif