Information card for entry 1564030

Structure parameters

• Formula: C29 H18 O3
• Calculated formula: C29 H18 O3
• SMILES: O(C1c2ccccc2C(=O)c2ccccc12)C(=O)c1c2ccccc2cc2ccccc12
• Title of publication: Reactivity of 9-anthracenecarboxylate in the presence of Mn(II) and Mn(III) ions: Biomimetic aerobic oxidative decarboxylation catalysed by a manganese(III) 2,2′-bipyridine complex
• Authors of publication: Turquet, François-Xavier; Garcia-Cirera, Beltzane; Albela, Belén; Bonneviot, Laurent; Font-Bardia, Mercè; Corbella, Montserrat
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 513
• Pages of publication: 119949
• a: 9.5385 ± 0.0007 Å
• b: 10.286 ± 0.0007 Å
• c: 11.9881 ± 0.0008 Å
• α: 67.471 ± 0.002°
• β: 83.343 ± 0.002°
• γ: 67.209 ± 0.002°
• Cell volume: 1000.88 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No