Information card for entry 7101251

Structure parameters

• Formula: C12 H26 N4 O11 S2
• Calculated formula: C12 H26 N4 O11 S2
• SMILES: S(=O)(=O)([O-])[O-].O.O.[NH3+]c1c([NH3+])cccc1
• Title of publication: Sulphate anion helices formed by the assistance of a flip-flop water chain
• Authors of publication: Samar Das; Pallepogu Raghavaiah; Sabbani Supriya
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 26
• a: 26.946 ± 0.002 Å
• b: 9.5581 ± 0.0009 Å
• c: 7.5203 ± 0.0007 Å
• α: 90°
• β: 93.208 ± 0.001°
• γ: 90°
• Cell volume: 1933.8 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No