Information card for entry 7226241

Structure parameters

• Chemical name: 2-pyrcarboxaldehyde-2-(4-CNphenyl)hydrazone
• Formula: C13 H10 N4
• Calculated formula: C13 H10 N4
• SMILES: C(=N\Nc1ccccn1)/c1ccc(cc1)C#N
• Title of publication: Molecular packing preferences in “bridge-flipped” isomeric aryl-2-pyridylhydrazones and 2-pyridinecarboxaldehyde arylhydrazones
• Authors of publication: Beard, Lindsey E.; Ojala, Charles R.; Kassekert, Kara J.; Ojala, William H.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 7036
• a: 17.057 ± 0.0007 Å
• b: 3.867 ± 0.0002 Å
• c: 18.2283 ± 0.0007 Å
• α: 90°
• β: 115.093 ± 0.002°
• γ: 90°
• Cell volume: 1088.85 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0995
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No