Information card for entry 4509063

Structure parameters

• Chemical name: N-(4-bromobenzylidene)-2-cyanoaniline
• Formula: C14 H9 Br N2
• Calculated formula: C14 H9 Br N2
• SMILES: Brc1ccc(cc1)/C=N/c1c(cccc1)C#N
• Title of publication: Bridge Orientation as a Selector of Intermolecular Interactions in a Series of Crystalline Isomeric Benzylideneanilines
• Authors of publication: Ojala, William H.; Lystad, Kendra M.; Deal, Tera L.; Engebretson, Jessica E.; Spude, Jill M.; Balidemaj, Barjeta; Ojala, Charles R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 964
• a: 13.7628 ± 0.0013 Å
• b: 7.4094 ± 0.0007 Å
• c: 23.245 ± 0.002 Å
• α: 90°
• β: 90.104 ± 0.002°
• γ: 90°
• Cell volume: 2370.4 ± 0.4 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: 0.0377
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No