Information card for entry 7112490

Structure parameters

• Formula: C54 H100 Li6 N2 O6 S6 Si4
• Calculated formula: C54 H100 Li6 N2 O6 S6 Si4
• Title of publication: Aminosilanetrithiol RSi(SH)3: an experimental and quantum-chemical study
• Authors of publication: Yan Li; Hongping Zhu; Diego M. Andrada; Gernot Frenking; Herbert W. Roesky
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4628
• a: 11.2887 ± 0.0004 Å
• b: 12.5105 ± 0.0005 Å
• c: 24.5874 ± 0.001 Å
• α: 90°
• β: 97.663 ± 0.004°
• γ: 90°
• Cell volume: 3441.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No