Information card for entry 4021936

Structure parameters

• Formula: C48 H42 N6
• Calculated formula: C48 H42 N6
• SMILES: [nH]1nc(cc1Cc1ccccc1)c1ccccc1
• Title of publication: The Structure of Pyrazoles in the Solid State: A Combined CPMAS, NMR, and Crystallographic Study
• Authors of publication: Rosa M. Claramunt; Pilar Cornago; Verónica Torres; Elena Pinilla; M. Rosario Torres; André Samat; Vladimir Lokshin; Magali Valés; José Elguero
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6881 - 6891
• a: 14.0776 ± 0.0017 Å
• b: 15.6931 ± 0.0019 Å
• c: 18.185 ± 0.002 Å
• α: 90°
• β: 106.286 ± 0.003°
• γ: 90°
• Cell volume: 3856.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.2871
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.788
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No