Information card for entry 7026577

Structure parameters

• Formula: B12 Br12 Na2 O16 S8
• Calculated formula: B12 Br12 Na2 O16 S8
• SMILES: [B]1234([B]567([B]893([B]3%102([B]2%111(Br)[B]1%123([B]3%13%14([B]8%101([B]693([B]17%13([B]452([B]%11%12%141Br)Br)Br)Br)Br)Br)Br)Br)Br)Br)Br.[Na]([O]=S=O)([O]=S=O)([O]=S=O)[O]=S=O.[Na]([O]=S=O)([O]=S=O)([O]=S=O)[O]=S=O
• Title of publication: Alkali metal-sulfur dioxide complexes stabilized by halogenated closo-dodecaborate anions.
• Authors of publication: Derendorf, Janis; Kessler, Mathias; Knapp, Carsten; Rühle, Monika; Schulz, Christoph
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 37
• Pages of publication: 8671 - 8678
• a: 9.811 ± 0.002 Å
• b: 20.979 ± 0.004 Å
• c: 9.98 ± 0.005 Å
• α: 90°
• β: 103.46 ± 0.03°
• γ: 90°
• Cell volume: 1997.7 ± 1.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No