Information card for entry 4347671

Structure parameters

• Formula: C42.75 H92.75 Al2 O16 Si3
• Calculated formula: C42.75 H92.75 Al2 O16 Si3
• Title of publication: Completing the Heterocubane Family [Cp*AlE]4 (E = O, S, Se, and Te) by Selective Oxygenation and Sulfuration of [Cp*Al]4: Density Functional Theory Calculations of [Cp*AlE]4 and Reactivity of [Cp*AlO]4 toward Hydrolysis.
• Authors of publication: Stelzer, Adrian C.; Hrobárik, Peter; Braun, Thomas; Kaupp, Martin; Braun-Cula, Beatrice
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 4915 - 4923
• a: 14.4362 ± 0.0011 Å
• b: 14.6137 ± 0.0011 Å
• c: 15.6767 ± 0.0011 Å
• α: 66.592 ± 0.003°
• β: 75.69 ± 0.003°
• γ: 79.75 ± 0.003°
• Cell volume: 2929 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No