Information card for entry 2012699

Structure parameters

• Chemical name: 3-methyl-1,4-diphenyl-1H-pyrazolo-(3,4-b)pyridine
• Formula: C19 H15 N3
• Calculated formula: C19 H15 N3
• SMILES: n1(c2ccccc2)nc(c2c(c3ccccc3)ccnc12)C
• Title of publication: C—H···π and π‒π interactions in the supramolecular structure of 3-methyl-1,4-diphenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine
• Authors of publication: Low, John N.; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Torres, Harlen; Insuasty, Braulio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o298 - o300
• a: 8.1392 ± 0.0004 Å
• b: 8.4351 ± 0.0004 Å
• c: 11.3852 ± 0.0006 Å
• α: 77.951 ± 0.003°
• β: 81.192 ± 0.002°
• γ: 70.681 ± 0.002°
• Cell volume: 718.39 ± 0.06 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1325
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes