Crystallography Open Database

Information card for entry 8103156

Preview

Coordinates	8103156.cif

Structure parameters

Chemical name	N-[1-(2,6-dichloro-4-trifluoromethyl) phenyl-3-cyano-1H-pyrazol-5-yl]-N'-4-chlorobenzoyl Thioureas
Formula	C19 H9 Cl3 F3 N5 O S
Calculated formula	C19 H9 Cl3 F3 N5 O S
SMILES	S=C(NC(=O)c1ccc(cc1)Cl)Nc1n(nc(c1)C#N)c1c(cc(cc1Cl)C(F)(F)F)Cl
Title of publication	Crystal structure of N-[1-(2,6-dichloro-4-trifluoro- methyl)-phenyl-3-cyano-1H-pyrazol-5-yl]-N'-4-chlorobenzoyl-thiourea, C19H9Cl3F3N5OS
Authors of publication	Jun Dai; Xiao-Hong Zhang; Chenghai Wu; Mingmin Wang; Ping Zhong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	307
a	16.9725 ± 0.0016 Å
b	7.3779 ± 0.0007 Å
c	17.3459 ± 0.0017 Å
α	90°
β	94.28 ± 0.002°
γ	90°
Cell volume	2166 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.082
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.1766
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103156.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103156.cif
29141	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103156 via cif-deposit CGI script.	8103156.cif