Information card for entry 2101887

Structure parameters

• Chemical name: (E)-azobenzene
• Formula: C12 H10 N2
• Calculated formula: C12 H10 N2
• SMILES: c1ccc(cc1)/N=N/c1ccccc1
• 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: 12.184 ± 0.0011 Å
• b: 5.7888 ± 0.0014 Å
• c: 15.2282 ± 0.0012 Å
• α: 90°
• β: 112.44 ± 0.007°
• γ: 90°
• Cell volume: 992.7 ± 0.3 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: 0.108
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections: 0.2095
• Weighted residual factors for significantly intense reflections: 0.1917
• Goodness-of-fit parameter for all reflections: 1.185
• Goodness-of-fit parameter for significantly intense reflections: 1.214
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu_Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No