Information card for entry 4115858

Structure parameters

• Common name: bis hydronium salt of closo-B-decahydroxy-1,12-bis(sulfonic acid)-p-carborane
• Chemical name: Closo-2,3,4,5,6,7,8,9,10,11-decahydroxy-1,12-bis(sulfonic acid)- 1,12-dicarbadodecaborane(12)
• Formula: C2 H24 B10 O22 S2
• Calculated formula: C2 H24 B10 O22 S2
• SMILES: [B]1234([B]567([B]89%10([B]%11%12%13([C]158(S(=O)(=O)[O-])[B]12%12([B]254([B]437([B]36%10([B]69%11([B]%1312([C]5436S(=O)(=O)[O-])O)O)O)O)O)O)O)O)O)O.[OH2][H][OH2].O.[OH2][H][OH2].O
• Title of publication: Synthesis, Structure, and Reactivity of closo-2,3,4,5,6,7,8,9,10,11-Decahydroxy-1,12-bis(sulfonic acid)-1,12-dicarbadodecaborane(12)
• Authors of publication: Axel Herzog; Carolyn B. Knobler; M. Frederick Hawthorne
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 12791 - 12797
• a: 7.4735 ± 0.0014 Å
• b: 7.9376 ± 0.0015 Å
• c: 9.5097 ± 0.0018 Å
• α: 77.594 ± 0.004°
• β: 73.677 ± 0.003°
• γ: 68.076 ± 0.003°
• Cell volume: 498.4 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No