Information card for entry 4082200

Structure parameters

• Chemical name: Cp*Ti{PhC(NiPr)2}{h2-ON(H)B(C6F5)3}
• Formula: C47 H41 B F15 N3 O Ti
• Calculated formula: C47 H41 B F15 N3 O Ti
• SMILES: [Ti]1234567([NH](O2)[B](c2c([F]3)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)([N](=C(N1C(C)C)c1ccccc1)C(C)C)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C.c1ccccc1
• Title of publication: Synthesis and Reactions of a Cyclopentadienyl-Amidinate Titaniumtert-Butoxyimido Compound
• Authors of publication: Groom, Laura R.; Schwarz, Andrew D.; Nova, Ainara; Clot, Eric; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7520
• a: 13.2439 ± 0.0002 Å
• b: 13.8026 ± 0.0003 Å
• c: 24.0023 ± 0.0003 Å
• α: 90°
• β: 97.7434 ± 0.0015°
• γ: 90°
• Cell volume: 4347.62 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0305
• Weighted residual factors for all reflections included in the refinement: 0.0298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0518
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No