Information card for entry 2019149

Structure parameters

• Chemical name: (<i>E</i>)-3-<i>tert</i>-Butyl-4-(4-chlorobenzyl)-<i>N</i>-(4-chlorobenzylidene)-1-phenyl-1<i>H</i>-pyrazol-5-amine
• Formula: C27 H25 Cl2 N3
• Calculated formula: C27 H25 Cl2 N3
• SMILES: Clc1ccc(cc1)/C=N/c1n(nc(c1Cc1ccc(cc1)Cl)C(C)(C)C)c1ccccc1
• Title of publication: (<i>E</i>)-3-<i>tert</i>-Butyl-4-(4-chlorobenzyl)-<i>N</i>-(4-chlorobenzylidene)-1-phenyl-1<i>H</i>-pyrazol-5-amine: sheets built from π-stacked hydrogen-bonded dimers
• Authors of publication: Quiroga, Jairo; Pantoja, Dayana; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 1039 - 1042
• a: 8.882 ± 0.0005 Å
• b: 10.1168 ± 0.0017 Å
• c: 14.279 ± 0.003 Å
• α: 69.627 ± 0.013°
• β: 72.298 ± 0.01°
• γ: 84.381 ± 0.011°
• Cell volume: 1145.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes