Information card for entry 4515824

Structure parameters

• Formula: C63 H67 Br Fe Ni P2
• Calculated formula: C63 H67 Br Fe Ni P2
• SMILES: Br[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.Cc1ccccc1.Cc1ccccc1
• 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: 10.4283 ± 0.0005 Å
• b: 13.6108 ± 0.0006 Å
• c: 19.5796 ± 0.001 Å
• α: 77.34 ± 0.004°
• β: 81.336 ± 0.004°
• γ: 88.445 ± 0.004°
• Cell volume: 2680.5 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2071
• Weighted residual factors for all reflections included in the refinement: 0.2321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No