Information card for entry 2212629

Structure parameters

• Chemical name: (3R,8S)-[4,7-Diazoniadecane-3,8-diylbis(methyleneoxy)]disulfonate dihydrate
• Formula: C10 H28 N2 O10 S2
• Calculated formula: C10 H28 N2 O10 S2
• SMILES: C([C@@H](CC)[NH2+]CC[NH2+][C@H](COS(=O)(=O)[O-])CC)OS(=O)(=O)[O-].O.O
• Title of publication: (2<i>R</i>,2'<i>S</i>)-2,2'-(Ethane-1,2-diyldiiminio)bis(butane-2,1-diyl) disulfate dihydrate
• Authors of publication: Bai, Guo-Yi; Zhang, Chen-Fang; Simpson, Jim; Chen, Yong; Peng, Hong-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1095 - o1096
• a: 12.584 ± 0.002 Å
• b: 11.475 ± 0.002 Å
• c: 12.914 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1864.8 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes