Information card for entry 7712237

Structure parameters

• Formula: C40 H45 Cl F3 N3 Ni O
• Calculated formula: C40 H45 Cl F3 N3 Ni O
• 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: 10.1527 ± 0.0016 Å
• b: 17.323 ± 0.003 Å
• c: 21.666 ± 0.003 Å
• α: 85.386 ± 0.003°
• β: 88.827 ± 0.003°
• γ: 73.304 ± 0.002°
• Cell volume: 3638 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No