Crystallography Open Database

Information card for entry 2311429

Preview

Coordinates	2311429.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	fipronil
Chemical name	5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethane)sulfinyl]-1<i>H</i>-pyrazole-3-carbonitrile
Formula	C12 H4 Cl2 F6 N4 O S
Calculated formula	C12 H4 Cl2 F6 N4 O S
Title of publication	Crystal structure of fipronil.
Authors of publication	Park, Hyunjin; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1472 - 1474
a	22.5649 ± 0.0016 Å
b	12.6823 ± 0.0009 Å
c	14.9051 ± 0.0011 Å
α	90°
β	129.699 ± 0.003°
γ	90°
Cell volume	3281.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245877 (current)	2019-12-25	cif/ Adding structures of 2311429 via cif-deposit CGI script.	2311429.cif