Information card for entry 4075014

Structure parameters

• Formula: C45 H44 B F15 N2 Ti
• Calculated formula: C45 H44 B F15 N2 Ti
• SMILES: [Ti]12345(N(c6c(N1CC(C)(C)C)cccc6)CC(C)(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.C[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Cationic Cyclopentadienyl Phenylenediamido Titanium Species Generated by Reaction of TiCpR[1,2-C6H4(NCH2t-Bu)2]R (CpR= η5-C5H5, η5-C5Me5; R = CH3, CH2Ph) with B(C6F5)3. X-ray Molecular Structure of Ti(η5-C5Me5)[1,2-C6H4(NCH2t-Bu)2][μ-MeB(C6F5)3]†
• Authors of publication: Tabernero, Vanessa; Maestre, M. Carmen; Jiménez, Gerardo; Cuenca, Tomás; Ramírez de Arellano, Carmen
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1723
• a: 11.1096 ± 0.0004 Å
• b: 12.2344 ± 0.0004 Å
• c: 17.8694 ± 0.0006 Å
• α: 86.356 ± 0.001°
• β: 75.321 ± 0.001°
• γ: 63.958 ± 0.001°
• Cell volume: 2107.8 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No