Information card for entry 1515812

Structure parameters

• Formula: C38 H50 N P2 V
• Calculated formula: C38 H50 N P2 V
• SMILES: [V]12([P](C(C)C)(C(C)C)c3cc(C)ccc3N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)(c1ccccc1)c1ccccc1
• 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: 18.1601 ± 0.0005 Å
• b: 19.1808 ± 0.0005 Å
• c: 20.2261 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7045.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No