Information card for entry 1552344

Structure parameters

• Formula: C32 H36 B F4 N4 Ni O2 S
• Calculated formula: C32 H36 B F4 N4 Ni O2 S
• SMILES: [B](F)(F)(F)[F-].C1C(c2c(cccc2)[Ni]231[N]1(C)Cc4cccc(CN(S(=O)(=O)c5ccc(C)cc5)Cc5cccc(C1)[n]35)[n]24)(C)C
• Title of publication: Aerobic C‒C and C‒O Bond Formation Reactions Mediated by High-Valent Nickel Species
• Authors of publication: Smith, Sofia Marie; Planas, Oriol; Gomez, Laura; Rath, Nigam; Ribas, Xavi; Mirica, Liviu M.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 21.2777 ± 0.0018 Å
• b: 8.9357 ± 0.0007 Å
• c: 17.3493 ± 0.0015 Å
• α: 90°
• β: 112.115 ± 0.004°
• γ: 90°
• Cell volume: 3056 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 8
• 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: 0.1351
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No