Information card for entry 2101895

Structure parameters

• Chemical name: (E)-3,3'-dimethylazobenzene
• Formula: C14 H14 N2
• Calculated formula: C14 H14 N2
• SMILES: N(=N/c1cc(ccc1)C)\c1cc(ccc1)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: 11.652 ± 0.002 Å
• b: 13.82 ± 0.002 Å
• c: 7.241 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1166 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.1377
• Weighted residual factors for significantly intense reflections: 0.1148
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo_Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes