Information card for entry 4084646

Structure parameters

• Formula: C52 H75 Cl Fe Ni O2 P2
• Calculated formula: C52 H75 Cl Fe Ni O2 P2
• SMILES: c12ccccc1c([Ni]1([P]([c]34[cH]5[Fe]6789%10%113([cH]3[cH]6[c]7([cH]9[cH]83)[P]1(C1CCCCC1)C1CCCCC1)[cH]4[cH]%10[cH]5%11)(C1CCCCC1)C1CCCCC1)Cl)ccc2.C1CCOC1.C1CCOC1
• Title of publication: On the Feasibility of Nickel-Catalyzed Trifluoromethylation of Aryl Halides
• Authors of publication: Jover, Jesús; Miloserdov, Fedor M.; Benet-Buchholz, Jordi; Grushin, Vladimir V.; Maseras, Feliu
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6531
• a: 12.996 ± 0.001 Å
• b: 21.5901 ± 0.0016 Å
• c: 17.2447 ± 0.0013 Å
• α: 90°
• β: 97.752 ± 0.005°
• γ: 90°
• Cell volume: 4794.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No