Information card for entry 4115859

Structure parameters

• Common name: bissodium salt of closo-B-decahydroxy-1,12-bis(sulfonic acid)-p-carborane
• Chemical name: bissodium salt of closo-2,3,4,5,6,7,8,9,10,11-decahydroxy-1,12-bis-(sulfonic acid)- 1,12-dicarbadodecaborane(12)
• Formula: C2 H18 B10 Na2 O20 S2
• Calculated formula: C2 H18 B10 Na2 O20 S2
• SMILES: [B]1234([C]567(S(=O)(=O)[O-])[B]89%10([B]%11%125([B]536([B]361([B]1%132([B]28([B]89%11([B]%1253([C]6%1328S(=O)(=O)[O-])O)O)([B]47%101O)O)O)O)O)O)O)O.O.O.[Na+].[Na+].O.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: 16.282 ± 0.005 Å
• b: 7.343 ± 0.002 Å
• c: 16.735 ± 0.005 Å
• α: 90°
• β: 102.579 ± 0.005°
• γ: 90°
• Cell volume: 1952.8 ± 1 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No