Information card for entry 4068392

Structure parameters

• Formula: C78 H132 N6 P4 V2
• Calculated formula: C78 H132 N6 P4 V2
• SMILES: C(C)(C)[P]1(C(C)C)c2cc(C)ccc2N2[V]1([N]#[N][V]13(N(c4c(cc(C)cc4)[P]1(C(C)C)C(C)C)c1ccc(C)cc1[P]3(C(C)C)C(C)C)=N/C(=C\C(C)(C)C)C(C)(C)C)(=NC(=C\C(C)(C)C)/C(C)(C)C)[P](c1c2ccc(C)c1)(C(C)C)C(C)C.C(CCC)CC
• Title of publication: A Transient Vanadium(III) Neopentylidene Complex. Redox Chemistry and Reactivity of the VCHtBu Functionality
• Authors of publication: Kilgore, Uriah J.; Sengelaub, Caitlin A.; Fan, Hongjun; Tomaszewski, John; Karty, Jonathan A.; Baik, Mu-Hyun; Mindiola, Daniel J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 843
• a: 28.613 ± 0.002 Å
• b: 14.954 ± 0.0011 Å
• c: 21.963 ± 0.003 Å
• α: 90°
• β: 121.997 ± 0.001°
• γ: 90°
• Cell volume: 7969.8 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No