Information card for entry 7712236

Structure parameters

• Formula: C40.54 H46.83 Cl F3 N3 Ni O0.4
• Calculated formula: C40.5415 H46.8285 Cl F3 N3 Ni O0.398
• 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: 18.9031 ± 0.0013 Å
• b: 26.3085 ± 0.0017 Å
• c: 30.518 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15177 ± 1.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No