Information card for entry 4086943

Structure parameters

• Formula: C29 H33 F9 N3 O V
• Calculated formula: C29 H33 F9 N3 O V
• SMILES: [V]1(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(=NC23CC4CC(C2)CC(C3)C4)([n]2ccccc2CN1c1c(cccc1C)C)C
• Title of publication: Synthesis of (Adamantylimido)vanadium(V) Dimethyl Complex Containing (2-Anilidomethyl)pyridine Ligand and Selected Reactions: Exploring the Oxidation State of the Catalytically Active Species in Ethylene Dimerization
• Authors of publication: Nomura, Kotohiro; Mitsudome, Takato; Igarashi, Atsushi; Nagai, Go; Tsutsumi, Ken; Ina, Toshiaki; Omiya, Takuya; Takaya, Hikaru; Yamazoe, Seiji
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 530
• a: 9.0936 ± 0.0007 Å
• b: 11.9514 ± 0.0006 Å
• c: 14.1528 ± 0.0012 Å
• α: 82.667 ± 0.01°
• β: 86.963 ± 0.012°
• γ: 75.467 ± 0.01°
• Cell volume: 1476.4 ± 0.2 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 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 significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No