Information card for entry 1546170

Structure parameters

• Common name: ACB_1_140
• Formula: C30 H47 Al F4 Si3 Ti2
• Calculated formula: C30 H47 Al F4 Si3 Ti2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ti]167892345([cH]2[cH]1[cH]6[cH]7[cH]82)[F][Al](C([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)(F)[F][Ti]12345678([cH]%10[cH]1[cH]2[cH]3[cH]4%10)([cH]1[cH]8[cH]7[cH]6[cH]51)[F]9
• 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: 12.149 ± 0.0006 Å
• b: 16.6519 ± 0.0009 Å
• c: 18.1791 ± 0.0009 Å
• α: 105.807 ± 0.003°
• β: 102.06 ± 0.002°
• γ: 91.054 ± 0.003°
• Cell volume: 3449.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No