Information card for entry 4069270

Structure parameters

• Formula: C38 H59 N2 O V
• Calculated formula: C38 H59 N2 O V
• SMILES: [V]1(N(C(=C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(#CC(C)(C)C)[O](CC)CC
• 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: 9.6996 ± 0.0011 Å
• b: 16.8433 ± 0.0018 Å
• c: 11.5092 ± 0.0014 Å
• α: 90°
• β: 108.55 ± 0.003°
• γ: 90°
• Cell volume: 1782.6 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No