Information card for entry 2230968

Structure parameters

• Common name: (15-Crown-5)[<i>S</i>-(<i>E</i>)-1,2-dichlorovinyl thiosulfato- κ<i>O</i>]sodium
• Chemical name: [<i>S</i>-(<i>E</i>)-1,2-dichlorovinyl thiosulfato- κ<i>O</i>](1,4,7,10,13-pentaoxacyclopentadecane)sodium
• Formula: C12 H21 Cl2 Na O8 S2
• Calculated formula: C12 H21 Cl2 Na O8 S2
• SMILES: C1C[O]2CC[O]3CC[O]4[Na+]523([O]1CC[O]5CC4)OS(=O)(=O)SC(=C\Cl)/Cl
• Title of publication: (15-Crown-5-κ^5^<i>O</i>)[<i>S</i>-(<i>E</i>)-1,2-dichlorovinyl thiosulfato-κ<i>O</i>]sodium
• Authors of publication: Sun, Dong-Qing; Yang, Jing-Kui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m934
• a: 8.4455 ± 0.0018 Å
• b: 15.787 ± 0.004 Å
• c: 16.778 ± 0.004 Å
• α: 110.854 ± 0.019°
• β: 99.53 ± 0.02°
• γ: 100.76 ± 0.02°
• Cell volume: 1987 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes