Information card for entry 2101894

Structure parameters

• Chemical name: (E)-3,3'-dimethylazobenzene
• Formula: C14 H14 N2
• Calculated formula: C14 H14 N2
• SMILES: Cc1cccc(c1)/N=N/c1cccc(c1)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: 13.824 ± 0.002 Å
• b: 11.731 ± 0.002 Å
• c: 7.366 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1194.5 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections: 0.1572
• Weighted residual factors for significantly intense reflections: 0.1509
• Goodness-of-fit parameter for all reflections: 1.22
• Goodness-of-fit parameter for significantly intense reflections: 1.28
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu_Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes