Information card for entry 2209025

Structure parameters

• Chemical name: 3,5-Dimethyl-1,7-diphenyl-1,7-dihydrodipyrazolo[3,4-b,4',3'-e]pyridine
• Formula: C21 H17 N5
• Calculated formula: C21 H17 N5
• SMILES: c1(nn(c2ccccc2)c2nc3n(nc(C)c3cc12)c1ccccc1)C
• Title of publication: π-Stacked chains in 3,5-dimethyl-1,7-diphenyl-1,7-dihydrodipyrazolo[3,4-<i>b</i>,4',3'-<i>e</i>]pyridine
• Authors of publication: Portilla, Jaime; de la Torre, Jose M.; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1676 - o1678
• a: 21.2976 ± 0.0004 Å
• b: 10.9267 ± 0.0003 Å
• c: 7.4201 ± 0.0002 Å
• α: 90°
• β: 98.108 ± 0.002°
• γ: 90°
• Cell volume: 1709.49 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes