Information card for entry 2020118

Structure parameters

• Chemical name: Bis(tetrabutylammonium) dichloride dodecachlorohexasilane benzene disolvate
• Formula: C44 H84 Cl14 N2 Si6
• Calculated formula: C44 H84 Cl14 N2 Si6
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.c1ccccc1.[Cl-].[Si]1([Si]([Si](Cl)(Cl)[Si]([Si]([Si]1(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl.C(CCC)[N+](CCCC)(CCCC)CCCC.c1ccccc1.[Cl-]
• Title of publication: A structural study of Si~6~-ring-containing [Si~6~Cl~14~]^2{-^} chlorosilicates
• Authors of publication: Tillmann, Jan; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• a: 15.4687 ± 0.0004 Å
• b: 18.5439 ± 0.0005 Å
• c: 22.8784 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6562.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes