Information card for entry 2209989

Structure parameters

• Chemical name: Triaquabis(tri-<i>tert</i>-butoxysilanethiolato)barium
• Formula: C24 H60 Ba O9 S2 Si2
• Calculated formula: C24 H60 Ba O9 S2 Si2
• SMILES: [Ba]12(S[Si]([O]1C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(S[Si]([O]2C(C)(C)C)(OC(C)(C)C)OC(C)(C)C)([OH2])([OH2])[OH2]
• Title of publication: Triaquabis(tri-<i>tert</i>-butoxysilanethiolato)barium
• Authors of publication: Jesionka, Elzbieta; Chojnacki, Jaroslaw; Wojnowski, Wieslaw
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m1982 - m1984
• a: 10.657 ± 0.002 Å
• b: 14.412 ± 0.003 Å
• c: 14.699 ± 0.003 Å
• α: 62.88 ± 0.03°
• β: 88.32 ± 0.03°
• γ: 72.02 ± 0.03°
• Cell volume: 1894.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes