Crystallography Open Database

Information card for entry 2214397

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Structure parameters

Chemical name	4-Bromo-5-[(4-chlorobenzylidene)amino]-1-[2,6-dichloro-4- (trifluoromethyl)phenyl]-1H-pyrazole-3-carbonitrile
Formula	C18 H7 Br Cl3 F3 N4
Calculated formula	C18 H7 Br Cl3 F3 N4
SMILES	Brc1c(nn(c2c(Cl)cc(C(F)(F)F)cc2Cl)c1/N=C/c1ccc(Cl)cc1)C#N
Title of publication	4-Bromo-5-[(4-chlorobenzylidene)amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole-3-carbonitrile
Authors of publication	Yu, Xiao-Chun; Li, Shu-Yan; Zhong, Ping
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	o3098 - o3098
a	10.0338 ± 0.0007 Å
b	11.5819 ± 0.0008 Å
c	34.499 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4009.1 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.186
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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