Information card for entry 4104443

Structure parameters

• Formula: C16 H18 O6
• Calculated formula: C16 H18 O6
• SMILES: c1(cc(ccc1)/C=C/C(=O)O)/C=C/C(=O)O.C1OCCOC1
• 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: 4.0165 ± 0.0002 Å
• b: 29.8961 ± 0.0012 Å
• c: 6.2402 ± 0.0003 Å
• α: 90°
• β: 90.084 ± 0.004°
• γ: 90°
• Cell volume: 749.31 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No