Information card for entry 4124725

Structure parameters

• Formula: C22 H20 O4
• Calculated formula: C22 H20 O4
• SMILES: C12(CCOC1=O)C(c1ccccc1)C1(C2c2ccccc2)CCOC1=O
• Title of publication: Surface and Bulk Effects in Photochemical Reactions and Photomechanical Effects in Dynamic Molecular Crystals.
• Authors of publication: Nath, Naba K.; Runčevski, Tomče; Lai, Chia-Yun; Chiesa, Matteo; Dinnebier, Robert E.; Naumov, Panče
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 43
• Pages of publication: 13866 - 13875
• a: 11.769 ± 0.004 Å
• b: 6.0891 ± 0.0019 Å
• c: 12.403 ± 0.004 Å
• α: 90°
• β: 108.842 ± 0.005°
• γ: 90°
• Cell volume: 841.2 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No