Information card for entry 4068490

Structure parameters

• Common name: SHORE1192
• Formula: C26 H47 B2 Ti
• Calculated formula: C26 H47 B2 Ti
• SMILES: [Ti]123456([H][B]7(C8CCCC7CCC8)[H]1)([H][B]1(C2CCCC1CCC2)[H]2)[c]1(C)[c]3([c]4(C)[c]5([c]61C)C)C
• 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: 11.4451 ± 0.001 Å
• b: 17.6514 ± 0.001 Å
• c: 12.2542 ± 0.001 Å
• α: 90°
• β: 90.463 ± 0.01°
• γ: 90°
• Cell volume: 2475.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No