Information card for entry 2214486

Structure parameters

• Chemical name: Dimethylammonium 3,5-bis(trifluoromethyl)pyrazolide
• Formula: C7 H9 F6 N3
• Calculated formula: C7 H9 F6 N3
• SMILES: [n-]1nc(cc1C(F)(F)F)C(F)(F)F.[NH2+](C)C
• Title of publication: Dimethylammonium 3,5-bis(trifluoromethyl)pyrazolide
• Authors of publication: Vitze, Hannes; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3462 - o3462
• a: 5.9507 ± 0.0011 Å
• b: 15.4492 ± 0.0019 Å
• c: 11.8647 ± 0.0018 Å
• α: 90°
• β: 90.362 ± 0.013°
• γ: 90°
• Cell volume: 1090.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes