Information card for entry 1520204

Structure parameters

• Formula: C18 H14 N4 O
• Calculated formula: C18 H14 N4 O
• SMILES: c1(=O)c2c(cc(c3ccccc3)[nH]1)nn(c2N)c1ccccc1
• Title of publication: 3-Amino-2,6-diphenyl-2,5-dihydro-pyrazolo[4,3-c]pyridin-4-one
• Authors of publication: Collins, Ian; Smyth, Lynette A.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 444
• a: 14.7295 ± 0.0004 Å
• b: 14.7023 ± 0.0004 Å
• c: 26.7711 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5797.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No