Information card for entry 7061298

Structure parameters

• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: O(c1ccc(/N=N/c2ccccc2)cc1)C
• Title of publication: Crystalline azobenzene composites as photochemical phase-change materials
• Authors of publication: Griffiths, Kieran; Halcovitch, Nathan R.; Griffin, John M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 4057 - 4061
• a: 12.5682 ± 0.0002 Å
• b: 12.2501 ± 0.0002 Å
• c: 7.2778 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1120.5 ± 0.03 ų
• Cell temperature: 140.01 ± 0.1 K
• Ambient diffraction temperature: 140.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No