Information card for entry 4068487

Structure parameters

• Common name: SHORE1186
• Formula: C25 H45 B2 O Ti
• Calculated formula: C25 H45 B2 O Ti
• SMILES: [Ti]123456([cH]7[cH]1[cH]2[cH]3[cH]47)([O]1CCCC1)([H][B]1(C2CCCC1CCC2)[H]6)[H][B]1(C2CCCC1CCC2)[H]5
• Title of publication: β-Agostic Interactions in 15-Valence-Electron 9-BBN Hydroborate Half-Sandwich Titanium(III) Complexes
• Authors of publication: Hamilton, Ewan J. M.; Park, Jung Su; Chen, Xuenian; Liu, Shengming; Sturgeon, Matthew R.; Meyers, Edward A.; Shore, Sheldon G.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 14
• Pages of publication: 3973
• a: 10.283 ± 0.002 Å
• b: 18.096 ± 0.004 Å
• c: 13.854 ± 0.003 Å
• α: 90°
• β: 107.17 ± 0.03°
• γ: 90°
• Cell volume: 2463.1 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No