Crystallography Open Database

Information card for entry 2204675

2204674 << 2204675 >> 2204676

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Structure parameters

Chemical name	N-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}benzamide
Formula	C18 H9 Cl2 F3 N4 O
Calculated formula	C18 H9 Cl2 F3 N4 O
SMILES	Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(cc1NC(=O)c1ccccc1)C#N
Title of publication	<i>N</i>-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-5-yl}benzamide
Authors of publication	Zhong, Ping; Yang, Zhiping; Li, Shuyan; Tang, Riyuan
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	12
Pages of publication	o2395 - o2396
a	8.4613 ± 0.0011 Å
b	9.8923 ± 0.0013 Å
c	11.4305 ± 0.0015 Å
α	91.463 ± 0.002°
β	96.002 ± 0.002°
γ	101.119 ± 0.002°
Cell volume	932.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0919
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1518
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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