Information card for entry 4306600

Structure parameters

• Formula: C38 H52 B Cl3 N3 Ti
• Calculated formula: C38 H52 B Cl3 N3 Ti
• SMILES: [Ti]1(Cl)(Cl)(N(C(C)C)[C]1(C)C)C1=C(Cl)N(B(N1c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Reluctance of 4-Chloro-5-metalla-1,3,2-diazaborolines To Undergo Metal Halide β-Elimination: An Opportunity for C-Functionalization of 1,3,2-Diazaborolines
• Authors of publication: Emrah Giziroglu; Bruno Donnadieu; Guy Bertrand
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9751 - 9753
• a: 10.3795 ± 0.0012 Å
• b: 18.087 ± 0.002 Å
• c: 21.526 ± 0.002 Å
• α: 90°
• β: 96.985 ± 0.002°
• γ: 90°
• Cell volume: 4011.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No