Information card for entry 2101896

Structure parameters

• Chemical name: (E)-4,4'-dimethylazobenzene
• Formula: C14 H14 N2
• Calculated formula: C14 H14 N2
• SMILES: Cc1ccc(cc1)/N=N/c1ccc(cc1)C
• Title of publication: Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction
• Authors of publication: Harada, J.; Ogawa, K.; Tomoda, S.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 662 - 672
• a: 11.9762 ± 0.0012 Å
• b: 4.8462 ± 0.0005 Å
• c: 9.7193 ± 0.001 Å
• α: 90°
• β: 89.654 ± 0.009°
• γ: 90°
• Cell volume: 564.09 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections: 0.1971
• Weighted residual factors for significantly intense reflections: 0.1678
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo_Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes