Information card for entry 4119584

Structure parameters

• Formula: C7 H11 O15 S2 Sc3
• Calculated formula: C7 H11 O15 S2 Sc3
• Title of publication: H3O2 Bridging Ligand in a Metal-Organic Framework. Insight into the Aqua-Hydroxo\λeftarrow\ρightarrowHydroxyl Equilibrium: A Combined Experimental and Theoretical Study
• Authors of publication: Richard F. D'Vries; Victor A. de la Peña-O'Shea; Natalia Snejko; Marta Iglesias; Enrique Gutiérrez-Puebla; M. Angeles Monge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 5782 - 5792
• a: 7.7832 ± 0.0002 Å
• b: 9.7208 ± 0.0002 Å
• c: 11.6659 ± 0.0003 Å
• α: 65.874 ± 0.001°
• β: 80.743 ± 0.001°
• γ: 84.443 ± 0.001°
• Cell volume: 794.57 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No