Information card for entry 1515810

Structure parameters

• Formula: C44.5 H65 N2 P2 V
• Calculated formula: C44.5 H65 N2 P2 V
• SMILES: [V]123([P](C(C)C)(C(C)C)c4cc(C)ccc4N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)([n]1c3cccc1c1ccccc1)CC(C)(C)C.CCCCC
• Title of publication: Intermolecular C‒H bond activation of benzene and pyridines by a vanadium(iii) alkylidene including a stepwise conversion of benzene to a vanadium-benzyne complex
• Authors of publication: Andino, José G.; Kilgore, Uriah J.; Pink, Maren; Ozarowski, Andrew; Krzystek, J.; Telser, Joshua; Baik, Mu-Hyun; Mindiola, Daniel J.
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 351
• a: 14.3987 ± 0.0007 Å
• b: 10.4231 ± 0.0005 Å
• c: 28.2627 ± 0.0015 Å
• α: 90°
• β: 98.277 ± 0.001°
• γ: 90°
• Cell volume: 4197.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No