Information card for entry 2102832

Structure parameters

• Chemical name: N-(4-cyanobenzylidene)-4-methylaniline
• Formula: C15 H12 N2
• Calculated formula: C15 H12 N2
• SMILES: c1(ccc(cc1)C)/N=C/c1ccc(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: 6.1878 ± 0.0012 Å
• b: 7.3785 ± 0.0015 Å
• c: 25.895 ± 0.005 Å
• α: 90°
• β: 94.635 ± 0.003°
• γ: 90°
• Cell volume: 1178.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No