Information card for entry 2017154

Structure parameters

• Chemical name: 5-(4-bromobenzyl)-3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazole
• Formula: C20 H22 Br N3
• Calculated formula: C20 H22 Br N3
• SMILES: n1(nc(cc1NCc1ccc(Br)cc1)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: 20.1981 ± 0.0006 Å
• b: 7.396 ± 0.0009 Å
• c: 24.171 ± 0.004 Å
• α: 90°
• β: 98.634 ± 0.007°
• γ: 90°
• Cell volume: 3569.9 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes