Information card for entry 7712242

Structure parameters

• Formula: C47 H54 Cl N3 Ni
• Calculated formula: C47 H54 Cl N3 Ni
• SMILES: [Ni]1(c2c(C=[N]1Cc1ccccc1)cccc2)(Cl)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C.c1ccccc1
• 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: 10.8395 ± 0.0004 Å
• b: 20.9534 ± 0.0008 Å
• c: 17.9375 ± 0.0007 Å
• α: 90°
• β: 99.936 ± 0.001°
• γ: 90°
• Cell volume: 4012.9 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No