Information card for entry 7061302

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: 12.6139 ± 0.0003 Å
• b: 12.3565 ± 0.0004 Å
• c: 7.4286 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1157.85 ± 0.06 ų
• Cell temperature: 290 ± 0.1 K
• Ambient diffraction temperature: 290 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No