Information card for entry 4069273

Structure parameters

• Formula: C62 H60 B F20 N2 O V
• Calculated formula: C62 H60 B F20 N2 O V
• SMILES: [V]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)([O](CC)CC)#CC(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)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Zwitterionic and Cationic Titanium and Vanadium Complexes Having Terminal M−C Multiple Bonds. The Role of the β-Diketiminate Ligand in Formation of Charge-Separated Species
• Authors of publication: Adhikari, Debashis; Basuli, Falguni; Orlando, Justin H.; Gao, Xinfeng; Huffman, John C.; Pink, Maren; Mindiola, Daniel J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 14
• Pages of publication: 4115
• a: 12.4772 ± 0.0007 Å
• b: 13.432 ± 0.0007 Å
• c: 17.6197 ± 0.0009 Å
• α: 89.087 ± 0.002°
• β: 84.798 ± 0.001°
• γ: 87.288 ± 0.001°
• Cell volume: 2937.3 ± 0.3 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No