Information card for entry 7712241

Structure parameters

• Formula: C78 H91 Cl2 F2 N6 Ni2 O0.5
• Calculated formula: C78 H91 Cl2 F2 N6 Ni2 O0.5
• Title of publication: Investigating the Mechanism of Ni-Mediated Trifluoromethylthiolation of Aryl Halides using AgSCF3
• Authors of publication: Chiu, Weiling; Nadeau, Ben E.; Patrick, Brian O.; Love, Jennifer
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 22.2308 ± 0.0008 Å
• b: 13.9982 ± 0.0005 Å
• c: 22.5896 ± 0.0008 Å
• α: 90°
• β: 103.138 ± 0.001°
• γ: 90°
• Cell volume: 6845.7 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No