Information card for entry 4510995

Structure parameters

• Common name: 3,5-Dihydroxybenzoic acid dimethylsulfoxide solvate
• Formula: C50 H66 O31 S4
• Calculated formula: C50 H66 O31 S4
• SMILES: Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.O.O.O
• Title of publication: Using Water as a Design Element in Crystal Engineering. Host−Guest Compounds of Hydrated 3,5-Dihydroxybenzoic Acid
• Authors of publication: Varughese, Sunil; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 4184
• a: 12.266 ± 0.003 Å
• b: 13.541 ± 0.003 Å
• c: 19.657 ± 0.004 Å
• α: 73.79 ± 0.03°
• β: 78.43 ± 0.03°
• γ: 73.19 ± 0.03°
• Cell volume: 2975.5 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No