Information card for entry 2311921

Structure parameters

• Chemical name: (3<i>RS</i>)-5'-[Benzyl(methyl)amino]-3'-methyl-1',5-diphenyl-3,4-dihydro-1'<i>H</i>,2<i>H</i>-[3,4'-bipyrazole]-2-carbaldehyde
• Formula: C28 H27 N5 O
• Calculated formula: C28 H27 N5 O
• SMILES: n1(nc(c(c1N(C)Cc1ccccc1)C1N(N=C(C1)c1ccccc1)C=O)C)c1ccccc1
• Title of publication: Reduced 3,4'-bipyrazoles from a simple pyrazole precursor: synthetic sequence, molecular structures and supramolecular assembly.
• Authors of publication: Cuartas, Viviana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 784 - 790
• a: 11.321 ± 0.005 Å
• b: 21.572 ± 0.013 Å
• c: 9.55 ± 0.005 Å
• α: 90°
• β: 97.711 ± 0.018°
• γ: 90°
• Cell volume: 2311 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No