Information card for entry 7203982

Structure parameters

• Formula: C10 H25 N3 O7 S
• Calculated formula: C10 H25 N3 O7 S
• SMILES: OC(=O)C[N+](C)(C)C.[O-]C(=O)C[N+](C)(C)C.S(=O)(=O)([O-])N
• Title of publication: Crystal structure and vibrational spectra of bis(betaine) sulfamate
• Authors of publication: Ilczyszyn, Maria M.; Wierzejewska, Maria; Ciunik, Zbigniew
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2000
• Journal volume: 2
• Journal issue: 15
• Pages of publication: 3503
• a: 13.467 ± 0.001 Å
• b: 8.353 ± 0.001 Å
• c: 14.701 ± 0.001 Å
• α: 90°
• β: 112 ± 0.01°
• γ: 90°
• Cell volume: 1533.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No