Information card for entry 4068491

Structure parameters

• Common name: SHORE1216
• Formula: C31 H52 B2 N Ti
• Calculated formula: C31 H52 B2 N Ti
• SMILES: [Ti]123456([n]7ccccc7)([c]7([c]1([c]2([c]4([c]37C)C)C)C)C)([H][B]1(C2CCCC1CCC2)[H]5)[H][B]1(C2CCCC1CCC2)[H]6
• 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: 10.405 ± 0.002 Å
• b: 10.721 ± 0.002 Å
• c: 15.295 ± 0.003 Å
• α: 96.51 ± 0.03°
• β: 98.51 ± 0.03°
• γ: 116.29 ± 0.03°
• Cell volume: 1481.7 ± 0.7 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: 0.0606
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No