Information card for entry 7226244

Structure parameters

• Chemical name: 5-Br-2-pyrcarboxaldehyde-4-CNphenylhydrazoneH2O
• Formula: C13 H11 Br N4 O
• Calculated formula: C13 H11 Br N4 O
• SMILES: Brc1cnc(/C=N/Nc2ccc(cc2)C#N)cc1.O
• 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: 6.7356 ± 0.001 Å
• b: 10.0422 ± 0.0015 Å
• c: 10.4886 ± 0.0016 Å
• α: 94.501 ± 0.002°
• β: 105.094 ± 0.002°
• γ: 98.124 ± 0.002°
• Cell volume: 673.15 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No