Crystallography Open Database

Information card for entry 2023410

2023409 << 2023410 >> 2023411

Preview

Coordinates	2023410.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[(4-Chlorophenyl)diphenylmethyl]-3-(trifluoromethyl)-1<i>H</i>-pyrazole
Formula	C23 H16 Cl F3 N2
Calculated formula	C23 H16 Cl F3 N2
SMILES	Clc1ccc(C(n2nc(cc2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
Title of publication	Crystal structure of 1-[(4-chloro-phen-yl)di-phenylyl-meth-yl]-3-(tri-fluoro-meth-yl)-1<i>H</i>-pyrazole.
Authors of publication	Guseinov, Firudin I.; Afanaseva, Ksenia A.; A Vil, Vera; Ugrak, Bogdan I.; Samigullina, Aida I.; Zangrando, Ennio; Belay, Alebel N.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 3
Pages of publication	235 - 238
a	12.12054 ± 0.0001 Å
b	8.93314 ± 0.00006 Å
c	17.75198 ± 0.00015 Å
α	90°
β	90.4278 ± 0.0008°
γ	90°
Cell volume	1922.03 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0395
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299176 (current)	2025-04-05	cif/ Updating files of 2023410 Original log message: Adding full bibliography for 2023410.cif.	2023410.cif
297818	2025-02-21	cif/ Adding structures of 2023410 via cif-deposit CGI script.	2023410.cif