Information card for entry 4514646

Structure parameters

• Formula: C36 H40 Br2 Co N2
• Calculated formula: C36 H40 Br2 Co N2
• SMILES: Br[Co]1(Br)[N](=C2C(=[N]1c1c(cccc1C(C)C)C(C)C)c1cccc3cccc2c13)c1c(cccc1C(C)C)C(C)C
• Title of publication: Cobalt-Catalyzed Hydrogenations via Olefin Cobaltate and Hydride Intermediates
• Authors of publication: Sandl, Sebastian; Maier, Thomas M.; van Leest, Nicolaas P.; Kröncke, Susanne; Chakraborty, Uttam; Demeshko, Serhiy; Koszinowski, Konrad; de Bruin, Bas; Meyer, Franc; Bodensteiner, Michael; Herrmann, Carmen; Wolf, Robert; Jacobi von Wangelin, Axel
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 7596
• a: 27.0266 ± 0.0007 Å
• b: 12.0329 ± 0.0002 Å
• c: 22.8033 ± 0.0006 Å
• α: 90°
• β: 113.047 ± 0.003°
• γ: 90°
• Cell volume: 6823.9 ± 0.3 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.0892
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.236
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No