Crystallography Open Database

Information card for entry 1516354

Preview

Coordinates	1516354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 Cl N5 O S
Calculated formula	C19 H18 Cl N5 O S
SMILES	Clc1cccc(/C(=N/NC(=S)NC)C2C(=O)N(NC=2C)c2ccccc2)c1
Title of publication	Solid-state photochromic properties and mechanism of 1-phenyl-3-methyl-4-(3-chlorobenzal)-5-hydroxypyrazole 4-methylthiosemicarbazone.
Authors of publication	Guo, Jixi; Liu, Lang; Jia, Dianzeng; Wang, Junhua; Xie, Xiaolin
Journal of publication	The journal of physical chemistry. A
Year of publication	2009
Journal volume	113
Journal issue	7
Pages of publication	1255 - 1258
a	7.2743 ± 0.0002 Å
b	24.0163 ± 0.0007 Å
c	11.68 ± 0.0003 Å
α	90°
β	110.354 ± 0.002°
γ	90°
Cell volume	1913.11 ± 0.09 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0368
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516354.cif
114801	2014-05-29	cif/ Adding structures of 1516354 via cif-deposit CGI script.	1516354.cif