Information card for entry 4331336

Structure parameters

• Common name: [v(pme3)2(ntbu)2(2,6-xylylisocyanide)][al(pftb)]
• Chemical name: [v(pme3)2(ntbu)2(2,6-xylylisocyanide)][al(pftb)4]
• Formula: C39 H45 Al F36 N3 O4 P2 V
• Calculated formula: C39 H45 Al F36 N3 O4 P2 V
• SMILES: C(C)(C)(C)N=[V](C#[N]c1c(cccc1C)C)(=NC(C)(C)C)([P](C)(C)C)[P](C)(C)C.C(C(F)(F)F)(C(F)(F)F)(C(F)(F)F)O[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Title of publication: Carbon Monoxide, Isocyanide, and Nitrile Complexes of Cationic, d0 Vanadium Bisimides: π-Back Bonding Derived from the π Symmetry, Bonding Metal Bisimido Ligand Orbitals
• Authors of publication: Henry S. La Pierre; John Arnold; Robert G. Bergman; F. Dean Toste
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13334 - 13344
• a: 10.0395 ± 0.0008 Å
• b: 17.3604 ± 0.0014 Å
• c: 33.167 ± 0.003 Å
• α: 90°
• β: 91.2611 ± 0.001°
• γ: 90°
• Cell volume: 5779.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0735
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No