Crystallography Open Database

Information card for entry 2206972

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Structure parameters

Chemical name	5-(2,4-Dichlorobenzamido)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- 1H-pyrazole-3-carbonitrile
Formula	C18 H7 Cl4 F3 N4 O
Calculated formula	C18 H7 Cl4 F3 N4 O
SMILES	Clc1c(n2nc(cc2NC(=O)c2c(Cl)cc(Cl)cc2)C#N)c(Cl)cc(C(F)(F)F)c1
Title of publication	5-(2,4-Dichlorobenzamido)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole-3-carbonitrile
Authors of publication	Zhong, Ping; Zhang, Xiao-Hong; Xiao, Hong-Ping; Hu, Mao-Lin
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	o3110 - o3111
a	7.776 ± 0.0011 Å
b	16.453 ± 0.0016 Å
c	16.622 ± 0.0016 Å
α	90°
β	99.31 ± 0.03°
γ	90°
Cell volume	2098.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1055
Residual factor for significantly intense reflections	0.0925
Weighted residual factors for significantly intense reflections	0.2336
Weighted residual factors for all reflections included in the refinement	0.244
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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