Information card for entry 2018535

Structure parameters

• Chemical name: (<i>E</i>)-4-bromobenzaldehyde 4-cyanophenylhydrazone
• Formula: C14 H10 Br N3
• Calculated formula: C14 H10 Br N3
• SMILES: Brc1ccc(cc1)/C=N/Nc1ccc(cc1)C#N
• Title of publication: Competing intermolecular interactions in some `bridge-flipped' isomeric phenylhydrazones
• Authors of publication: Ojala, William H.; Arola, Trina M.; Brigino, Ann M.; Leavell, Jeremy D.; Ojala, Charles R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o270 - o278
• a: 7.7963 ± 0.0006 Å
• b: 9.8952 ± 0.0008 Å
• c: 16.5695 ± 0.0013 Å
• α: 90°
• β: 91.07 ± 0.001°
• γ: 90°
• Cell volume: 1278.05 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes