Information card for entry 1546173

Structure parameters

• Common name: acb_1_088
• Formula: C30 H58 Al Si3 Ti
• Calculated formula: C30 H58 Al Si3 Ti
• SMILES: [c]123[c]4([c]5([c]6([c]1(C)[Ti]1789%103456([c]3([c]9([c]8([c]7([c]13C)C)C)C)C)[H][Al](C2)(C([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[H]%10)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: 17.5367 ± 0.0005 Å
• b: 11.3812 ± 0.0003 Å
• c: 18.6758 ± 0.0005 Å
• α: 90°
• β: 115.366 ± 0.001°
• γ: 90°
• Cell volume: 3368.11 ± 0.16 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: 0.054
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No