Information card for entry 4517326

Structure parameters

• Formula: C16 H18 Br2 N2 Ni O S
• Calculated formula: C16 H18 Br2 N2 Ni O S
• SMILES: [Ni]1(Br)(Br)([n]2c(C)ccc3ccc4ccc([n]1c4c23)C)[O]=S(C)C
• Title of publication: Ni-Catalyzed Carboxylation of C(sp2)‒S Bonds with CO2: Evidence for the Multifaceted Role of Zn
• Authors of publication: Yanagi, Tomoyuki; Somerville, Rosie J.; Nogi, Keisuke; Martin, Ruben; Yorimitsu, Hideki
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 2117 - 2123
• a: 8.379 ± 0.0007 Å
• b: 9.2459 ± 0.0008 Å
• c: 12.5657 ± 0.001 Å
• α: 80.0558 ± 0.0019°
• β: 75.674 ± 0.002°
• γ: 72.1841 ± 0.0017°
• Cell volume: 893 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No