Information card for entry 7120175

Structure parameters

• Chemical name: [(PNP)Rh(H)]2[?-ZnCl4]
• Formula: C57 H92 Cl4 N2 P4 Rh2 Zn
• Calculated formula: C57 H92 Cl4 N2 P4 Rh2 Zn
• SMILES: [Rh]123([Cl][Zn]4([Cl]1)[Cl][Rh]15([Cl]4)[P](c4c(N5c5c([P]1(C(C)C)C(C)C)cc(cc5)C)ccc(c4)C)(C(C)C)C(C)C)[P](c1c(N3c3ccc(cc3[P]2(C(C)C)C(C)C)C)ccc(c1)C)(C(C)C)C(C)C.CCCCC
• 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: 10.5314 ± 0.0003 Å
• b: 26.3935 ± 0.0007 Å
• c: 23.9279 ± 0.0008 Å
• α: 90°
• β: 92.463 ± 0.002°
• γ: 90°
• Cell volume: 6644.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No