Information card for entry 2242895

Structure parameters

• Chemical name: Sodium 1-(trimethylammonio)undecachloro-<i>closo</i>-dodecaborate sulfur dioxide
• Formula: C3 H9 B12 Cl11 N Na O2 S
• Calculated formula: C3 H9 B12 Cl11 N Na O2 S
• SMILES: Cl[B]1234[B]567([N+](C)(C)C)[B]89%10(Cl)[B]%11%12%13(Cl)[B]%1469(Cl)[B]637(Cl)[B]3%11%14(Cl)[B]746(Cl)[B]461(Cl)[B]258(Cl)[B]%10%124(Cl)[B]%13376Cl.S(=O)=[O][Na]
• Title of publication: Na^+^[Me~3~NB~12~Cl~11~]^{-^}·SO~2~: a rare example of a sodium‒SO~2~ complex
• Authors of publication: Jenne, Carsten; van Lessen, Valentin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 607 - 610
• a: 9.1943 ± 0.0003 Å
• b: 12.9081 ± 0.0004 Å
• c: 19.4486 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2308.18 ± 0.12 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes