Information card for entry 2101541

Structure parameters

• Formula: C10 H17 K N O6.5 S2
• Calculated formula: C10 H17 K N O6.5 S2
• SMILES: [K+].S(=O)(=O)([O-])c1c(S(=O)(=O)[O-])cccc1.O.[N+](C)(C)(C)C
• Title of publication: Benzene-1,2-disulfonate dianion: another compound with meshed cogwheel substituents?
• Authors of publication: Nagel, N.; Eller, P.; Bock, H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 562 - 568
• a: 10.891 ± 0.002 Å
• b: 6.657 ± 0.002 Å
• c: 21.212 ± 0.003 Å
• α: 90°
• β: 101.64 ± 0.02°
• γ: 90°
• Cell volume: 1506.3 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.0931
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No