Information card for entry 2008126

Structure parameters

• Formula: C12 H24 N6 O6 S3
• Calculated formula: C12 H24 N6 O6 S3
• SMILES: O=S(=O)(N1CN2CCS(=O)(=O)N(C1)C2)CCN1CN2CCS(=O)(=O)N(C1)C2
• Title of publication: Two new compounds by reaction of taurolidine with methylene glycol
• Authors of publication: Kennedy, Alan R.; Skellern, Graham G.; Pfirrmann, Rolf W.; Smail, Gordon A.; Shankland, Norman; Florence, Alastair J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 232 - 234
• a: 14.53 ± 0.001 Å
• b: 8.0567 ± 0.0008 Å
• c: 15.928 ± 0.002 Å
• α: 90°
• β: 101.642 ± 0.008°
• γ: 90°
• Cell volume: 1826.2 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for significantly intense reflections: 1.972
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No