Crystallography Open Database

Information card for entry 4026880

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Structure parameters

Formula	C5 H2 F6 N2
Calculated formula	C5 H2 F6 N2
SMILES	FC(F)(F)c1n[nH]cc1C(F)(F)F
Title of publication	"Reported, but Still Unknown." A Closer Look into 3,4-Bis- and 3,4,5-Tris(trifluoromethyl)pyrazoles
Authors of publication	Igor I. Gerus; Roman X. Mironetz; Ivan S. Kondratov; Andrei V. Bezdudny; Yurii V. Dmytriv; Oleg V. Shishkin; Viktoriia S. Starova; Olga A. Zaporozhets; Andrey A. Tolmachev; Pavel K. Mykhailiuk
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	47 - 56
a	16.463 ± 0.0005 Å
b	12.5288 ± 0.0003 Å
c	21.5826 ± 0.0006 Å
α	90°
β	111.568 ± 0.003°
γ	90°
Cell volume	4140 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.104
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026880.cif
178447	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026880.cif
80934	2013-04-11	cif/ Adding structures of 4026880 via cif-deposit CGI script.	4026880.cif