Crystallography Open Database

Information card for entry 4511309

Preview

Coordinates	4511309.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	22.25 ± 0.003 Å
b	12.1201 ± 0.0015 Å
c	15.2891 ± 0.0019 Å
α	90°
β	100.538 ± 0.002°
γ	90°
Cell volume	4053.5 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0715
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4511309.cif
116913	2014-06-14	cif/ Adding structures of 4511309 via cif-deposit CGI script.	4511309.cif