Information card for entry 4515821

Structure parameters

• Formula: C53 H61 Fe Ni O P2
• Calculated formula: C53 H61 Fe Ni O P2
• SMILES: [Ni]1([P]([c]23[Fe]456789%10([cH]2[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)C(C)C)C(C)C.O(CC)CC
• 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: 14.2235 ± 0.001 Å
• b: 16.3932 ± 0.0011 Å
• c: 19.5487 ± 0.0014 Å
• α: 90°
• β: 98.023 ± 0.001°
• γ: 90°
• Cell volume: 4513.5 ± 0.5 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No