Information card for entry 1515811

Structure parameters

• Formula: C100 H155 N5 P6 V2
• Calculated formula: C100 H155 N5 P6 V2
• SMILES: [V]123([P](C(C)C)(c4c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c4)C)C(C)C)([n]1c3cccc1C)CC(C)(C)C.[V]123([P](C(C)C)(C(C)C)c4cc(C)ccc4N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)([n]1c3cccc1C)CC(C)(C)C.P(C(C)C)(C(C)C)c1cc(C)ccc1Nc1c(P(C(C)C)C(C)C)cc(C)cc1
• 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: 32.471 ± 0.006 Å
• b: 10.7761 ± 0.0018 Å
• c: 28.001 ± 0.004 Å
• α: 90°
• β: 95.454 ± 0.007°
• γ: 90°
• Cell volume: 9753 ± 3 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: 0.0599
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No