Information card for entry 4309128

Structure parameters

• Formula: C28 H58 B3 O Ti
• Calculated formula: C28 H58 B3 O Ti
• SMILES: [Ti]123([H][B]4([H]1)C1CCCC4CCC1)([H][B]1([H]2)C2CCCC1CCC2)([H][B]1([H]3)C2CCCC1CCC2)[O](CC)CC
• Title of publication: Preparation and Crystal Structures of a Series of Titanium(III) 9-BBN Hydroborate Complexes Containing Ti...H Agostic Interactions
• Authors of publication: Errun Ding; Bin Du; Fu-Chen Liu; Shengming Liu; Edward A. Meyers; Sheldon G. Shore
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4871 - 4878
• a: 20.3535 ± 0.001 Å
• b: 13.5503 ± 0.001 Å
• c: 21.6302 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5965.5 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No