Information card for entry 2102825

Structure parameters

• Chemical name: (E)-2-bromobenzaldehyde 4-cyanophenylhydrazone
• Formula: C14 H10 Br N3
• Calculated formula: C14 H10 Br N3
• SMILES: Brc1c(cccc1)/C=N/Nc1ccc(cc1)C#N
• Title of publication: Isostructuralism among `bridge-flipped' isomeric benzylideneanilines and phenylhydrazones
• Authors of publication: Ojala, William H.; Smieja, Jonathan M.; Spude, Jill M.; Arola, Trina M.; Kuspa, Marika K.; Herrera, Nell; Ojala, Charles R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: 485 - 496
• a: 4.2021 ± 0.0003 Å
• b: 21.0409 ± 0.0013 Å
• c: 14.3803 ± 0.0009 Å
• α: 90°
• β: 96.248 ± 0.001°
• γ: 90°
• Cell volume: 1263.9 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No