Information card for entry 4131518

Structure parameters

• Formula: C15 H14 O5
• Calculated formula: C15 H14 O5
• SMILES: O=C1C(=C1c1ccc(O)cc1)c1ccc(O)cc1.O.O
• Title of publication: Molecular Interactions Control Quantum Chain Reactions toward Distinct Photoresponsive Properties of Molecular Crystals.
• Authors of publication: Gong, Yanjun; Zhang, Yifan; Xiong, Wei; Zhang, Ke; Che, Yanke; Zhao, Jincai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 31
• Pages of publication: 10649 - 10652
• a: 4.252 ± 0.002 Å
• b: 10.804 ± 0.005 Å
• c: 14.788 ± 0.007 Å
• α: 90°
• β: 91.184 ± 0.008°
• γ: 90°
• Cell volume: 679.2 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No