Information card for entry 1546178

Structure parameters

• Formula: C27 H54 Al N2 Si3 Ti
• Calculated formula: C27 H54 Al N2 Si3 Ti
• SMILES: [Ti]123456789([N](C(C)C)=CN([AlH](C([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[H]9)C(C)C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 11.686 ± 0.008 Å
• b: 15.497 ± 0.01 Å
• c: 18.639 ± 0.012 Å
• α: 90°
• β: 107.884 ± 0.005°
• γ: 90°
• Cell volume: 3212 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No