Crystallography Open Database

Information card for entry 2223793

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Structure parameters

Chemical name	4,6-Bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
Formula	C14 H10 F6 N6
Calculated formula	C14 H10 F6 N6
SMILES	FC(c1cc(n(n1)c1ncnc(c1)n1nc(cc1C)C(F)(F)F)C)(F)F
Title of publication	4,6-Bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
Authors of publication	Li, Yong-Hong; Zhang, Tao; Mei, Xiang-Dong; Ning, Jun
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	11
Pages of publication	o2865
a	8.5387 ± 0.0014 Å
b	16.11 ± 0.006 Å
c	11.022 ± 0.005 Å
α	90°
β	99.295 ± 0.005°
γ	90°
Cell volume	1496.3 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.048
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.194
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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