Information card for entry 4517327

Structure parameters

• Formula: C28 H24 Br N4 Ni
• Calculated formula: C28 H24 Br N4 Ni
• SMILES: [Br-].[n]12[Ni]3([n]4c(ccc5c4c4[n]3c(ccc4cc5)C)C)[n]3c(ccc4c3c1c(cc4)ccc2C)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: 12.3683 ± 0.0006 Å
• b: 11.2848 ± 0.0005 Å
• c: 32.6128 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4551.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1232
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No