Information card for entry 7226243

Structure parameters

• Chemical name: 4-CNbenzaldehyde 2-(5Br-2pyridinyl)hydrazone
• Formula: C13 H9 Br N4
• Calculated formula: C13 H9 Br N4
• SMILES: Brc1cnc(cc1)N/N=C/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: 12.552 ± 0.005 Å
• b: 3.962 ± 0.003 Å
• c: 25.17 ± 0.02 Å
• α: 90°
• β: 102.71 ± 0.03°
• γ: 90°
• Cell volume: 1221.1 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No