Information card for entry 4115817

Structure parameters

• Formula: C13 H20 O6 S
• Calculated formula: C13 H20 O6 S
• SMILES: S1(=O)(=O)CCC2(O[C@]3(C[C@@]2(CCC3)C(=O)O)CO)CC1.S1(=O)(=O)CCC2(O[C@@]3(C[C@]2(CCC3)C(=O)O)CO)CC1
• Title of publication: Tubular Hydrogen-Bonded Networks Sustained by Water Molecules
• Authors of publication: Héctor Carrasco; Concepción Foces-Foces; Cirilo Pérez; Matías L. Rodríguez; Julio D. Martín
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 11970 - 11981
• a: 7.4739 ± 0.0001 Å
• b: 9.1783 ± 0.0001 Å
• c: 9.9889 ± 0.0001 Å
• α: 97.006 ± 0.001°
• β: 96.613 ± 0.001°
• γ: 94.8825 ± 0.002°
• Cell volume: 672.149 ± 0.014 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No