Information card for entry 2200919

Structure parameters

• Chemical name: 5-Amino-4-(benzotriazol-1-ylmethyl)-1-phenyl-3-tert-butylpyrazole
• Formula: C20 H22 N6
• Calculated formula: C20 H22 N6
• SMILES: n1(c2ccccc2)nc(C(C)(C)C)c(Cn2nnc3ccccc23)c1N
• Title of publication: 5-Amino-4-(benzotriazol-1-ylmethyl)-1-phenyl-3-<i>tert</i>-butylpyrazole
• Authors of publication: Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Rengifo, Emerson; Abonia, Rodrigo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o53 - o54
• a: 13.465 ± 0.003 Å
• b: 15.135 ± 0.003 Å
• c: 9.1558 ± 0.0018 Å
• α: 90°
• β: 108.86 ± 0.03°
• γ: 90°
• Cell volume: 1765.7 ± 0.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• 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: 0.1414
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes