Information card for entry 4084465

Structure parameters

• Common name: hannr01
• Formula: C27 H63 Sc Si6
• Calculated formula: C27 H63 Sc Si6
• SMILES: [Sc]123456(C([Si](C)(C)C)[CH]4=[CH]1[Si](C)(C)C)(C([Si](C)(C)C)[CH]5=[CH]2[Si](C)(C)C)[CH](=[CH]6C3[Si](C)(C)C)[Si](C)(C)C
• Title of publication: Mechanochemical Synthesis of [1,3-(SiMe3)2C3H3]3(Al,Sc), a Base-Free Tris(allyl)aluminum Complex and Its Scandium Analogue
• Authors of publication: Rightmire, Nicholas R.; Hanusa, Timothy P.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 5952
• a: 20.353 ± 0.004 Å
• b: 10.3936 ± 0.0019 Å
• c: 18.749 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3966.2 ± 1.2 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2251
• Residual factor for significantly intense reflections: 0.1306
• Weighted residual factors for significantly intense reflections: 0.3318
• Weighted residual factors for all reflections included in the refinement: 0.4041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No