Crystallography Open Database

Information card for entry 4511307

Preview

Coordinates	4511307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O2 S
Calculated formula	C22 H22 N2 O2 S
SMILES	c1c(S(=O)(=O)NN=C(c2ccc(cc2)C)c2ccc(cc2)C)ccc(c1)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	22.0093 ± 0.0013 Å
b	11.9763 ± 0.0007 Å
c	15.1853 ± 0.0009 Å
α	90°
β	100.937 ± 0.001°
γ	90°
Cell volume	3930 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0435
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	4511307.cif
116911	2014-06-14	cif/ Adding structures of 4511307 via cif-deposit CGI script.	4511307.cif