Information card for entry 2102830

Structure parameters

• Chemical name: N-(2-methylbenzylidene)-2-bromoaniline
• Formula: C14 H12 Br N
• Calculated formula: C14 H12 Br N
• SMILES: Brc1c(cccc1)/N=C/c1c(cccc1)C
• 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: 13.355 ± 0.0012 Å
• b: 11.6667 ± 0.0011 Å
• c: 14.9529 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2329.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No