Information card for entry 4309130

Structure parameters

• Formula: C48 H104 B4 K O4 Ti
• Calculated formula: C48 H104 B4 K O4 Ti
• SMILES: [Ti]1234([H][B]5([H]1)C1CCCC5CCC1)([H][B]1([H]2)C2CCCC1CCC2)([H][B]1([H]3)C2CCCC1CCC2)[H][B]1([H]4)C2CCCC1CCC2.[K]([O](CC)CC)([O](CC)CC)([O](CC)CC)[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: 10.8894 ± 0.0001 Å
• b: 21.374 ± 0.0002 Å
• c: 24.0977 ± 0.0002 Å
• α: 90°
• β: 92.82°
• γ: 90°
• Cell volume: 5601.95 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0997
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No