Information card for entry 1564896

Structure parameters

• Formula: C56 H48 Cl2 Fe N2 Ni2 P2
• Calculated formula: C56 H48 Cl2 Fe N2 Ni2 P2
• SMILES: c12cccc[n]2[Ni]2(c3cccc[n]3[Ni]1([P](c1ccccc1)(c1ccccc1)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([P]2(c2ccccc2)c2ccccc2)[cH]1[cH]7[cH]8[cH]93)Cl)Cl.c1ccccc1.c1ccccc1
• Title of publication: Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles
• Authors of publication: Cooper, Alasdair K.; Greaves, Megan E.; Donohoe, William; Burton, Paul Matthew; Ronson, Thomas Oliver; Kennedy, Alan; Nelson, David James
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 22.6705 ± 0.0003 Å
• b: 10.5061 ± 0.0002 Å
• c: 19.7987 ± 0.0003 Å
• α: 90°
• β: 90.4215 ± 0.0013°
• γ: 90°
• Cell volume: 4715.5 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No