Information card for entry 4119225

Structure parameters

• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: C1(=O)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1.C1(=O)O[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
• Title of publication: A Powerful Aluminum Catalyst for the Synthesis of Highly Functional Organic Carbonates
• Authors of publication: Christopher J. Whiteoak; Nicola Kielland; Victor Laserna; Eduardo C. Escudero-Adán; Eddy Martin; Arjan W. Kleij
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1228 - 1231
• a: 13.8592 ± 0.0008 Å
• b: 11.2345 ± 0.0007 Å
• c: 7.5711 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1178.83 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No