Information card for entry 1520437

Structure parameters

• Formula: C10 H20 N4 O6 S2
• Calculated formula: C10 H20 N4 O6 S2
• SMILES: c1cc[nH+]c(n1)N1CCN(CC1)S(=O)(=O)C.CS(=O)(=O)[O-].O
• Title of publication: C10H20N4O6S2
• Authors of publication: Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 628
• a: 13.2331 ± 0.0006 Å
• b: 11.7105 ± 0.0006 Å
• c: 10.2193 ± 0.0005 Å
• α: 90°
• β: 99.664 ± 0.003°
• γ: 90°
• Cell volume: 1561.17 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1496
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No