Information card for entry 1515554

Structure parameters

• Formula: C66 H98 N7 P V
• Calculated formula: C66 H98 N7 P V
• SMILES: [V](N(CC(C)(C)C)c1cc(cc(c1)C)C)(N=PN=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(N(CC(C)(C)C)c1cc(cc(c1)C)C)N(CC(C)(C)C)c1cc(cc(c1)C)C
• Title of publication: N-Heterocyclic carbenes versus transition metals for stabilizing phosphinyl radicals
• Authors of publication: Back, Olivier; Donnadieu, Bruno; von Hopffgarten, Moritz; Klein, Susanne; Tonner, Ralf; Frenking, Gernot; Bertrand, Guy
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 858
• a: 11.516 ± 0.006 Å
• b: 22.439 ± 0.011 Å
• c: 25.37 ± 0.012 Å
• α: 90°
• β: 98.889 ± 0.008°
• γ: 90°
• Cell volume: 6477 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.1689
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No