Information card for entry 1515553

Structure parameters

• Formula: C54 H76 N6 P
• Calculated formula: C54 H76 N6 P
• SMILES: [P](N=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 63.385 ± 0.004 Å
• b: 12.6019 ± 0.0008 Å
• c: 38.409 ± 0.003 Å
• α: 90°
• β: 98.769 ± 0.004°
• γ: 90°
• Cell volume: 30321 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No