Information card for entry 1546175

Structure parameters

• Formula: C30 H51 Al Si3 Ti2
• Calculated formula: C30 H51 Al Si3 Ti2
• SMILES: C([AlH]1[H][Ti]23456789([cH]%10[cH]5[cH]4[cH]3[cH]2%10)([cH]2[cH]6[cH]7[cH]8[cH]92)[H][Ti]23456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([cH]2[cH]6[cH]7[cH]8[cH]92)[H]1)([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
• 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: 11.8167 ± 0.0011 Å
• b: 16.7464 ± 0.0016 Å
• c: 18.0477 ± 0.0018 Å
• α: 105.953 ± 0.004°
• β: 103.15 ± 0.004°
• γ: 90.965 ± 0.004°
• Cell volume: 3331.8 ± 0.6 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: 0.1062
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2365
• Weighted residual factors for all reflections included in the refinement: 0.247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No