Information card for entry 4075182

Structure parameters

• Chemical name: [PhNMe2(CH2Cl)][B(ArF)4]
• Formula: C33 H13 B Cl F20 N
• Calculated formula: C33 H13 B Cl F20 N
• SMILES: [N+](C)(C)(CCl)c1ccccc1.[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)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Experimental and DFT Studies of Cationic Imido Titanium Alkyls: Agostic Interactions and C−H Bond and Solvent Activation Reactions of Isolobal Analogues of Group 4 Metallocenium Cations
• Authors of publication: Bolton, Paul D.; Clot, Eric; Adams, Nico; Dubberley, Stuart R.; Cowley, Andrew R.; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 2806
• a: 13.8835 ± 0.0002 Å
• b: 18.8229 ± 0.0003 Å
• c: 24.528 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6409.85 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0698
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No