Information card for entry 7248421

Structure parameters

• Formula: C12 H8 O4
• Calculated formula: C12 H8 O4
• SMILES: C1=CC(=O)C=CC21[C@H]1[C@H](C(=O)C=CC1=O)O2.C1=CC(=O)C=CC21[C@@H]1[C@@H](C(=O)C=CC1=O)O2
• Title of publication: Photolytic splitting of homodimeric quinone-derived oxetanes studied by ultrafast transient absorption spectroscopy and quantum chemistry.
• Authors of publication: Blasco-Brusola, Alejandro; Tamarit, Lorena; Navarrete-Miguel, Miriam; Roca-Sanjuán, Daniel; Miranda, Miguel A.; Vayá, Ignacio
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 17
• Pages of publication: 13489 - 13496
• a: 10.9104 ± 0.0004 Å
• b: 11.1907 ± 0.0004 Å
• c: 15.6859 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1915.17 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No