Crystallography Open Database

Information card for entry 7056722

Preview

Coordinates	7056722.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PM3FBP-PTSC
Chemical name	1-phenyl-3-methyl-4-(3-fluorobenzal)-5-hydroxypyrazole 4-phenylthiosemicarbazone
Formula	C24 H20 F N5 O S
Calculated formula	C24 H20 F N5 O S
SMILES	c1ccccc1N1C(=O)C(=C(C)N1)C(=N\NC(=S)Nc1ccccc1)/c1cc(ccc1)F
Title of publication	Solid-state photochromic behavior of pyrazolone 4-phenylthiosemicarbazone
Authors of publication	Che, Yuanyuan; Liu, Lang; Tang, Yakun; Qiao, Yuqian; Zhao, Xianmei; Gao, Shasha; Ding, Sheng; Jia, Dianzeng
Journal of publication	New Journal of Chemistry
Year of publication	2017
a	10.7 ± 0.002 Å
b	14.421 ± 0.003 Å
c	14.701 ± 0.003 Å
α	90°
β	101.754 ± 0.003°
γ	90°
Cell volume	2220.9 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.117
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.175
Weighted residual factors for all reflections included in the refinement	0.2045
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
206489 (current)	2018-02-18	cif/7 Fixing some Z values and formulae	7056722.cif
202538	2017-11-03	cif/ Adding structures of 7056722 via cif-deposit CGI script.	7056722.cif