Information card for entry 4071111

Structure parameters

• Formula: C23 H52 B P3 Si Ti
• Calculated formula: C23 H52 B P3 Si Ti
• SMILES: [Ti]123456([H][BH2][H]1)([P](C[Si](C[P]3(C)C)(CP(C)C)C(C)(C)C)(C)C)[c]1([c]2([c]6([c]5([c]41C)C)C)C)C
• Title of publication: Mono(cyclopentadienyl)titanium(II) Complexes with Hydride, Alkyl, and Tetrahydroborate Ligands: Synthesis, Crystal Structures, and Ethylene Dimerization and Trimerization Catalysis
• Authors of publication: You, Yujian; Girolami, Gregory S.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3172
• a: 16.279 ± 0.004 Å
• b: 9.103 ± 0.002 Å
• c: 20.746 ± 0.005 Å
• α: 90°
• β: 100.13 ± 0.02°
• γ: 90°
• Cell volume: 3026.4 ± 1.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.1599
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No