Information card for entry 7712249

Structure parameters

• Formula: C40.5 H48.5 Cl N3 Ni O0.25
• Calculated formula: C39 H46 Cl N3 Ni
• 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: 23.733 ± 0.0014 Å
• b: 23.733 ± 0.0014 Å
• c: 10.7187 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5228.5 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No