Information card for entry 7131198

Structure parameters

• Formula: C26 H27 Br N2 Ni
• Calculated formula: C26 H27 Br N2 Ni
• SMILES: [Ni]1234(Br)(=C5N(C=CN5C/C=C/c5ccccc5)c5c(cc(cc5C)C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: (NHC-olefin)-nickel(0) nanoparticles as catalysts for the (Z)-selective semi-hydrogenation of alkynes and ynamides
• Authors of publication: Avello, Marta G.; Golling, Stéphane; Truong-Phuoc, Lai; Vidal, Loïc; Romero, Thierry; Papaefthimiou, Vasiliki; Gruber, Nathalie; Chetcuti, Michael J.; Leroux, Frédéric R.; Donnard, Morgan; Ritleng, Vincent; Pham-Huu, Cuong; Michon, Christophe
• Journal of publication: Chemical Communications
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 11
• Pages of publication: 1537 - 1540
• a: 8.574 ± 0.0004 Å
• b: 11.7216 ± 0.0006 Å
• c: 12.8822 ± 0.0006 Å
• α: 101.953 ± 0.002°
• β: 104.814 ± 0.002°
• γ: 104.574 ± 0.002°
• Cell volume: 1159.27 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No