Information card for entry 7151497

Structure parameters

• Formula: C11 H16 N4 O
• Calculated formula: C11 H16 N4 O
• SMILES: N1C(=O)CC(=Nn2nc(C(C)(C)C)cc12)C
• Title of publication: Synthesis and chemistry of 3-tert-butyl-1,5-diaminopyrazole.
• Authors of publication: Blake, Alexander J.; Clarke, David; Mares, Richard W.; McNab, Hamish
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 23
• Pages of publication: 4268 - 4274
• a: 10.483 ± 0.005 Å
• b: 9.356 ± 0.004 Å
• c: 12.297 ± 0.003 Å
• α: 90°
• β: 101.14 ± 0.03°
• γ: 90°
• Cell volume: 1183.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.139
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No