Information card for entry 4510162

Structure parameters

• Formula: C15 H19 N O4 S
• Calculated formula: C15 H15 N O4 S
• Title of publication: Insight into the Mechanism of Formation of Channel Hydrates via Templating
• Authors of publication: Stokes, Stephen P.; Seaton, Colin C.; Eccles, Kevin S.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1158
• a: 12.898 ± 0.0006 Å
• b: 5.6734 ± 0.0003 Å
• c: 22.5802 ± 0.0012 Å
• α: 90°
• β: 104 ± 0.001°
• γ: 90°
• Cell volume: 1603.24 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0848
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No