Information card for entry 7226238

Structure parameters

• Chemical name: 2-pyridinecarboxaldehyde 2-(4-chlorophenyl)hydrazone
• Formula: C12 H10 Cl N3
• Calculated formula: C12 H10 Cl N3
• SMILES: C(=N\Nc1ccc(cc1)Cl)/c1ccccn1
• 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: 11.9741 ± 0.0017 Å
• b: 4.533 ± 0.0007 Å
• c: 20.337 ± 0.003 Å
• α: 90°
• β: 93.807 ± 0.002°
• γ: 90°
• Cell volume: 1101.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No