Information card for entry 7217109

Structure parameters

• Common name: N-aminopyrazole
• Chemical name: 1-aminopyrazole
• Formula: C3 H5 N3
• Calculated formula: C3 H5 N3
• SMILES: c1ccnn1N
• Title of publication: The structure of N-aminopyrazole in the solid state and in solution: an experimental and computational study
• Authors of publication: Antonio Jime´nez, Jose´; María Claramunt, Rosa; Mó, Otilia; Yáñez, Manuel; Wehrmann, Frank; Buntkowsky, Gerd; Limbach, Hans-Heinrich; Goddard, Richard; Elguero, Jose´
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 1999
• Journal volume: 1
• Journal issue: 22
• Pages of publication: 5113
• a: 10.468 ± 0.007 Å
• b: 13.484 ± 0.003 Å
• c: 5.7549 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 812.3 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No