Information card for entry 4026880

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 ų
• 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 Fobs: No