Crystallography Open Database

Information card for entry 4511315

Preview

Coordinates	4511315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22.5 H23 Cl N2 O2 S
Calculated formula	C22.5 H23 Cl N2 O2 S
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	7.9174 ± 0.0018 Å
b	11.701 ± 0.003 Å
c	13.248 ± 0.003 Å
α	111.862 ± 0.004°
β	107.198 ± 0.004°
γ	93.619 ± 0.004°
Cell volume	1067.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4511315.cif
116919	2014-06-14	cif/ Adding structures of 4511315 via cif-deposit CGI script.	4511315.cif