Information card for entry 4515822

Structure parameters

• Formula: C43 H39 Fe Ni P2
• Calculated formula: C43 H39 Fe Ni P2
• SMILES: [Ni]1([P]([c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[c]2([P]1(c1ccccc1)c1ccccc1)[cH]7[cH]8[cH]9[cH]%102)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C
• Title of publication: Nickel(I) Aryl Species: Synthesis, Properties, and Catalytic Activity.
• Authors of publication: Beromi, Megan Mohadjer; Banerjee, Gourab; Brudvig, Gary W.; Hazari, Nilay; Mercado, Brandon Q.
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2526 - 2533
• a: 23.2567 ± 0.0004 Å
• b: 16.9768 ± 0.0002 Å
• c: 21.0881 ± 0.0005 Å
• α: 90°
• β: 106.649 ± 0.002°
• γ: 90°
• Cell volume: 7977 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No