Information card for entry 2211105

Structure parameters

• Chemical name: 2,5-Bis(4-methylphenyl)-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine- 3,6-dicarbaldehyde
• Formula: C28 H23 N3 O2
• Calculated formula: C28 H23 N3 O2
• SMILES: n1c(c2ccc(C)cc2)c(C=O)c2NC(=C(C=O)C(c3ccccc3)n12)c1ccc(C)cc1
• Title of publication: 2,5-Bis(4-methylphenyl)-7-phenyl-6,7-dihydropyrazolo[1,5-<i>a</i>]pyrimidine-3,6-dicarbaldehyde: hydrogen-bonded sheets built from N—H···O and C—H···O hydrogen bonds
• Authors of publication: Low, John N.; Cobo, Justo; Trilleras, Jorge; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4930 - o4932
• a: 10.4688 ± 0.0003 Å
• b: 22.3018 ± 0.0007 Å
• c: 11.0754 ± 0.0004 Å
• α: 90°
• β: 118.723 ± 0.002°
• γ: 90°
• Cell volume: 2267.63 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes