Information card for entry 1564899

Structure parameters

• Formula: C52 H40 Cl2 Fe N2 Ni2 P2
• Calculated formula: C52 H40 Cl2 Fe N2 Ni2 P2
• SMILES: c12c3ccccc3cc[n]1[Ni]1(c3c4c(cc[n]3[Ni]2([P]([c]23[cH]5[cH]6[cH]7[cH]3[Fe]389%102567[c]2([P]1(c1ccccc1)c1ccccc1)[cH]3[cH]8[cH]9[cH]%102)(c1ccccc1)c1ccccc1)Cl)cccc4)Cl
• 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: 23.0991 ± 0.0003 Å
• b: 10.3327 ± 0.0001 Å
• c: 18.9251 ± 0.0003 Å
• α: 90°
• β: 106.38 ± 0.001°
• γ: 90°
• Cell volume: 4333.64 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No