Information card for entry 1546169

Structure parameters

• Formula: C20 H40 Al Si3 Ti
• Calculated formula: C20 H40 Al Si3 Ti
• SMILES: [Ti]123456789([H][AlH](C([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[H]9)([cH]9[cH]1[cH]2[cH]3[cH]69)[cH]1[cH]5[cH]4[cH]8[cH]71
• Title of publication: Hydride oxidation from a titanium‒aluminum bimetallic complex: insertion, thermal and electrochemical reactivity
• Authors of publication: Brown, Alexandra C.; Altman, Alison B.; Lohrey, Trevor D.; Hohloch, Stephan; Arnold, John
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 18.6834 ± 0.0011 Å
• b: 9.2143 ± 0.0005 Å
• c: 15.3519 ± 0.0008 Å
• α: 90°
• β: 108.428 ± 0.002°
• γ: 90°
• Cell volume: 2507.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No