Information card for entry 7713770

Structure parameters

• Formula: C12 H24 B2 Cl4 O4 Ti
• Calculated formula: C12 H24 B2 Cl4 O4 Ti
• SMILES: [Ti]1(Cl)(Cl)(Cl)(Cl)[O]2C(C)(C)C(OB2B2[O]1C(C)(C)C(O2)(C)C)(C)C
• Title of publication: Bis(neopentylglycolato)diboron (B2nep2) as a Bidentate Ligand and a Reducing Agent for Early Transition Metal Chlorides Giving MCl4(B2nep2) Complexes
• Authors of publication: Hosoya, Hiromu; Akiyama, Takuya; Mashima, Kazushi; Tsurugi, Hayato
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 13.978 ± 0.002 Å
• b: 10.0266 ± 0.0013 Å
• c: 14.979 ± 0.002 Å
• α: 90°
• β: 110.049 ± 0.003°
• γ: 90°
• Cell volume: 1972.1 ± 0.5 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2115
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No