Information card for entry 7226240

Structure parameters

• Chemical name: 2pyridinecarboxaldehyde2(4bromophenyl)hydrazone
• Formula: C12 H10 Br N3
• Calculated formula: C12 H10 Br N3
• SMILES: Brc1ccc(cc1)N/N=C/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: 16.787 ± 0.004 Å
• b: 3.9475 ± 0.0009 Å
• c: 17.596 ± 0.004 Å
• α: 90°
• β: 108.296 ± 0.016°
• γ: 90°
• Cell volume: 1107.1 ± 0.5 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: 0.0228
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No