Information card for entry 4064410

Structure parameters

• Formula: C44 H58 N4 P V
• Calculated formula: C44 H58 N4 P V
• SMILES: [V]1([P](C)(C)C)(=Nc2c(cccc2C)C)(N=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[C]2#[C]1C=CC=C2
• Title of publication: 1,2-C−H Activation of Benzene Promoted by (Arylimido)vanadium(V)-Alkylidene Complexes: Isolation of the Alkylidene, Benzyne Complexes
• Authors of publication: Zhang, Shu; Tamm, Matthias; Nomura, Kotohiro
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2712
• a: 12.1647 ± 0.0002 Å
• b: 17.0744 ± 0.0003 Å
• c: 20.4062 ± 0.0004 Å
• α: 90°
• β: 101.019 ± 0.0007°
• γ: 90°
• Cell volume: 4160.33 ± 0.13 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No