Information card for entry 1532498

Structure parameters

• Formula: C40 H60 I N P2 Pd
• Calculated formula: C40 H60 I N P2 Pd
• SMILES: c1(C(C)(C)C)cc2[P]([Pd]3(I)[P](c4c(ccc(C(C)(C)C)c4)C3(c2cc1)Nc1ccc(cc1)C)(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Redox-induced umpolung of transition metal carbenes
• Authors of publication: Cui, Peng; Iluc, Vlad M.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 7343
• a: 17.0891 ± 0.0017 Å
• b: 14.014 ± 0.0014 Å
• c: 18.4206 ± 0.0018 Å
• α: 90°
• β: 100.081 ± 0.003°
• γ: 90°
• Cell volume: 4343.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No