Information card for entry 7120174

Structure parameters

• Common name: none
• Chemical name: [(PNP)Rh(Ph)]2[μ-Zn]
• Formula: C64 H90 N2 P4 Rh2 Zn
• Calculated formula: C64 H90 N2 P4 Rh2 Zn
• SMILES: [Rh]12(N(c3c([P]1(C(C)C)C(C)C)cc(cc3)C)c1c([P]2(C(C)C)C(C)C)cc(cc1)C)(c1ccccc1)[Zn][Rh]12(N(c3c([P]1(C(C)C)C(C)C)cc(cc3)C)c1c([P]2(C(C)C)C(C)C)cc(cc1)C)c1ccccc1
• Title of publication: Formation of (PNP)Rh complexes containing covalent rhodium-zinc bonds in studies of potential Rh-catalysed Negishi coupling
• Authors of publication: Pell, Christopher J.; Shih, Wei-Chun; Gatard, Sylvain; Ozerov, Oleg V.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 15.924 ± 0.003 Å
• b: 14.202 ± 0.002 Å
• c: 28.341 ± 0.005 Å
• α: 90°
• β: 98.235 ± 0.002°
• γ: 90°
• Cell volume: 6343.3 ± 1.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No