Information card for entry 1513163

Structure parameters

• Formula: C7 H6 O8 S
• Calculated formula: C7 H6 O8 S
• SMILES: S(=O)(=O)(O)c1cc(C(=O)O)c(O)cc1.O.O
• Title of publication: NPhysical optical properties and crystal structures of organic 5-sulfosalicylates–theoretical and experimental study
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2011
• Journal volume: 1003
• Pages of publication: 1 - 9
• a: 6.925 ± 0.002 Å
• b: 6.967 ± 0.002 Å
• c: 11.48 ± 0.003 Å
• α: 83.184 ± 0.008°
• β: 74.285 ± 0.008°
• γ: 70.771 ± 0.008°
• Cell volume: 503.2 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2203
• Weighted residual factors for all reflections included in the refinement: 0.2337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No