Information card for entry 4068488

Structure parameters

• Common name: SHORE1189
• Formula: C30 H55 B2 O Ti
• Calculated formula: C30 H55 B2 O Ti
• SMILES: [Ti]123456([c]7([c]4([c]3([c]2([c]17C)C)C)C)C)([O]1CCCC1)([H][B]1([H]5)C2CCCC1CCC2)[H][B]1([H]6)C2CCCC1CCC2
• 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: 10.3837 ± 0.001 Å
• b: 10.8332 ± 0.001 Å
• c: 15.5094 ± 0.001 Å
• α: 71.121 ± 0.01°
• β: 77.439 ± 0.01°
• γ: 63.078 ± 0.01°
• Cell volume: 1466.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No