Information card for entry 7712248

Structure parameters

• Formula: C41 H51 Cl N3 Ni O1.5
• Calculated formula: C41 H51 Cl N3 Ni O1.5
• SMILES: [Ni]1(c2c(c3[n]1ccc(OC)c3)cccc2)(Cl)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O(CC)CC
• 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: 9.6669 ± 0.0013 Å
• b: 18.559 ± 0.002 Å
• c: 22.077 ± 0.003 Å
• α: 72.125 ± 0.003°
• β: 81.081 ± 0.003°
• γ: 80.178 ± 0.003°
• Cell volume: 3692 ± 0.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No