Information card for entry 7713768

Structure parameters

• Formula: C12 H24 B2 Cl4 O4 Zr
• Calculated formula: C12 H24 B2 Cl4 O4 Zr
• SMILES: [Zr]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: 14.112 ± 0.003 Å
• b: 10.1415 ± 0.0018 Å
• c: 15.181 ± 0.003 Å
• α: 90°
• β: 109.99 ± 0.004°
• γ: 90°
• Cell volume: 2041.8 ± 0.7 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: 0.0854
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No