Information card for entry 2206491

Structure parameters

• Chemical name: 3-tert-butyl-4-(4-nitrophenyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridine
• Formula: C22 H20 N4 O2
• Calculated formula: C22 H20 N4 O2
• SMILES: O=N(=O)c1ccc(c2c3c(nn(c3ncc2)c2ccccc2)C(C)(C)C)cc1
• Title of publication: 3-<i>tert</i>-Butyl-4-(4-nitrophenyl)-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine
• Authors of publication: Abonia, Rodrigo; Rengifo, Emerson; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2625 - o2627
• a: 9.5877 ± 0.0005 Å
• b: 9.8541 ± 0.0005 Å
• c: 11.705 ± 0.0004 Å
• α: 105.982 ± 0.002°
• β: 103.57 ± 0.002°
• γ: 108.433 ± 0.002°
• Cell volume: 943.75 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes