Information card for entry 4504077

Structure parameters

• Formula: C12 H30 O12 S
• Calculated formula: C12 H24 O12 S
• SMILES: [OH3+].O.S(=O)(=O)(O)[O-].C1COCCOCCOCCOCCOCCO1
• Title of publication: Solution and Solid-State Preparation of 18-Crown-6 and 15-Crown-5 Adducts of Hydrogen Sulfate Salts and an Investigation of the Reversible Dehydration Processes
• Authors of publication: Braga, Dario; Gandolfi, Massimo; Lusi, Matteo; Polito, Marco; Rubini, Katia; Grepioni, Fabrizia
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 919
• a: 11.079 ± 0.004 Å
• b: 8.22 ± 0.004 Å
• c: 11.525 ± 0.005 Å
• α: 90°
• β: 112.95 ± 0.05°
• γ: 90°
• Cell volume: 966.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2205
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2382
• Weighted residual factors for all reflections included in the refinement: 0.3356
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No