Information card for entry 4309129

Structure parameters

• Formula: C30 H55 B3 N Ti
• Calculated formula: C30 H55 B3 N Ti
• SMILES: [Ti]123([NH2]c4ccccc4)([H][B]4(C5CCCC4CCC5)[H]1)([H][B]1(C4CCCC1CCC4)[H]2)[H][B]1(C2CCCC1CCC2)[H]3
• 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: 11.0575 ± 0.001 Å
• b: 11.0868 ± 0.001 Å
• c: 26.5904 ± 0.001 Å
• α: 96.897 ± 0.01°
• β: 98.991 ± 0.01°
• γ: 107.892 ± 0.01°
• Cell volume: 3014.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No