Crystallography Open Database

Information card for entry 7206464

7206463 << 7206464 >> 7206465

Preview

Coordinates	7206464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 Cl F N5 O S
Calculated formula	C24 H19 Cl F N5 O S
SMILES	Clc1c(C(=N\NC(=S)NC)\C2C(=O)N(NC=2c2ccc(F)cc2)c2ccccc2)cccc1
Title of publication	Photochromism and mechanism of pyrazolones in crystals: structural variations directly observed by X-ray diffraction
Authors of publication	Guo, Jixi; Jia, Dianzeng; Liu, Lang; Yuan, Hui; Guo, Mingxi; Wu, Dongling; Li, Feng
Journal of publication	Journal of Materials Chemistry
Year of publication	2011
Journal volume	21
Journal issue	33
Pages of publication	12202
a	12.4127 ± 0.0016 Å
b	14.397 ± 0.0018 Å
c	13.3934 ± 0.0014 Å
α	90°
β	108.02 ± 0.002°
γ	90°
Cell volume	2276.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0949
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1948
Weighted residual factors for all reflections included in the refinement	0.2285
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
180395 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/64.	7206464.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206464.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206464.cif
27480	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7206463, 7206464 via cif-deposit CGI script.	7206464.cif