Information card for entry 4104438

Structure parameters

• Formula: C12 H10 O4
• Calculated formula: C12 H10 O4
• SMILES: OC(=O)/C=C/c1cc(ccc1)/C=C/C(=O)O
• Title of publication: Topochemical Limits for Solid-State Photoreactivity by Fine Tuning of the π-π Interactions
• Authors of publication: Shi-Yao Yang; Panče Naumov; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7247 - 7249
• a: 3.8933 ± 0.0001 Å
• b: 46.6322 ± 0.0006 Å
• c: 5.7018 ± 0.0001 Å
• α: 90°
• β: 91.017 ± 0.001°
• γ: 90°
• Cell volume: 1035.02 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0652
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No