Information card for entry 2229979

Structure parameters

• Chemical name: Pyridine-4-carbaldehyde 4-phenylsemicarbazone
• Formula: C13 H12 N4 O
• Calculated formula: C13 H12 N4 O
• SMILES: O=C(Nc1ccccc1)N/N=C/c1ccncc1
• Title of publication: Pyridine-4-carbaldehyde 4-phenylsemicarbazone
• Authors of publication: Mendoza-Meroño, Rafael; Menéndez-Taboada, Laura; Fernández-Zapico, Eva; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1135
• a: 9.2794 ± 0.0006 Å
• b: 10.3384 ± 0.0008 Å
• c: 12.8244 ± 0.0008 Å
• α: 90°
• β: 100.744 ± 0.006°
• γ: 90°
• Cell volume: 1208.73 ± 0.15 ų
• Cell temperature: 294.6 K
• Ambient diffraction temperature: 294.6 K
• Number of distinct elements: 4
• 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: 0.0705
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes