Information card for entry 2017155

Structure parameters

• Chemical name: 3-<i>tert</i>-butyl-5-(4-nitrobenzylamino)-1-phenyl-1<i>H</i>-pyrazole
• Formula: C20 H22 N4 O2
• Calculated formula: C20 H22 N4 O2
• SMILES: n1(nc(cc1NCc1ccc(cc1)N(=O)=O)C(C)(C)C)c1ccccc1
• Title of publication: Seven 5-benzylamino-3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazoles: unexpected isomorphisms, and hydrogen-bonded supramolecular structures in zero, one and two dimensions
• Authors of publication: Castillo, Juan C.; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o303 - o310
• a: 9.6594 ± 0.0011 Å
• b: 12.3991 ± 0.0011 Å
• c: 15.4338 ± 0.0015 Å
• α: 90°
• β: 97.744 ± 0.008°
• γ: 90°
• Cell volume: 1831.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1155
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes