Information card for entry 1551750

Structure parameters

• Formula: C20 H15 N3
• Calculated formula: C20 H15 N3
• SMILES: n1(nc(cc1c1ccncc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Crystal Structure of 4-(1,3-Diphenyl-1H-pyrazol-5-yl)pyridine
• Authors of publication: PRASAD, T. N. Mahadeva; RAGHAVA, B.; SRIDHAR, M. A.; RANGAPPA, K. S.; PRASAD, J. Shashidhara
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 75
• a: 10.57 ± 0.0006 Å
• b: 12.281 ± 0.0013 Å
• c: 12.175 ± 0.0013 Å
• α: 90°
• β: 94.429 ± 0.007°
• γ: 90°
• Cell volume: 1575.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No