Information card for entry 1546177

Structure parameters

• Formula: C30 H56 Al N2 O3 Si3 Ti
• Calculated formula: C30 H56 Al N2 O3 Si3 Ti
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ti]16782345([cH]2[cH]1[cH]6[cH]7[cH]82)O[Al]1(C([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[O]=CN(C(C)(C)C)/C(=N/C(C)(C)C)O1
• 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: 12.528 ± 0.007 Å
• b: 18.992 ± 0.01 Å
• c: 15.352 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3653 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0325
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No