Information card for entry 7051974

Structure parameters

• Formula: C40 H40 N12 O
• Calculated formula: C40 H40 N12 O
• Title of publication: A theoretical and experimental NMR study of the tautomerism of two phenylene-bis-C-substituted pyrazoles
• Authors of publication: Sanz, Dionisia; Claramunt, Rosa M.; Alkorta, Ibon; Elguero, José; Thiel, Werner R.; Rüffer, Tobias
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 12
• Pages of publication: 2225
• a: 15.3449 ± 0.0019 Å
• b: 9.6588 ± 0.0012 Å
• c: 26.538 ± 0.003 Å
• α: 90°
• β: 106.19 ± 0.002°
• γ: 90°
• Cell volume: 3777.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2399
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No