Crystallography Open Database

Information card for entry 4026879

Preview

Coordinates	4026879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H4 F18 N4 O
Calculated formula	C12 H4 F18 N4 O
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	9.0544 ± 0.0005 Å
b	9.442 ± 0.0006 Å
c	11.9252 ± 0.0008 Å
α	92.914 ± 0.005°
β	101.077 ± 0.005°
γ	108.534 ± 0.005°
Cell volume	941.73 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	0.814
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
178447 (current)	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.	4026879.cif
80933	2013-04-11	cif/ Adding structures of 4026879 via cif-deposit CGI script.	4026879.cif