Information card for entry 4074353

Structure parameters

• Formula: C46 H60 Cl2 N2 P2 Ti
• Calculated formula: C46 H60 Cl2 N2 P2 Ti
• SMILES: [Ti](Cl)(Cl)(N=P(c1c(cccc1)c1ccccc1)(C(C)(C)C)C(C)(C)C)N=P(c1c(cccc1)c1ccccc1)(C(C)(C)C)C(C)(C)C.c1ccccc1
• Title of publication: Di-tert-butylbiphenylphosphinimide Titanium and Zirconium Complexes: Pendant Arene−Metal Interactions
• Authors of publication: Ghesner, Ioan; Fenwick, Andrew; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 4985
• a: 10.176 ± 0.002 Å
• b: 32.413 ± 0.008 Å
• c: 14.192 ± 0.003 Å
• α: 90°
• β: 102.166 ± 0.003°
• γ: 90°
• Cell volume: 4575.9 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No