Information card for entry 4064408

Structure parameters

• Formula: C45 H55 D6 N4 Si V
• Calculated formula: C45 H61 N4 Si V
• SMILES: [V](=Nc1c(cccc1C)C)(N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)C[Si](C)(C)C
• 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: 10.36979 ± 0.00019 Å
• b: 20 ± 0.0004 Å
• c: 20.5746 ± 0.0004 Å
• α: 90°
• β: 90.5307 ± 0.0007°
• γ: 90°
• Cell volume: 4266.9 ± 0.14 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 6
• 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: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No