Information card for entry 1549487

Structure parameters

• Formula: C46 H44 Co N3 O11
• Calculated formula: C46 H44 Co N3 O11
• SMILES: [Co]1234([O]=C(OC4C(=O)OCC)c4ccc(cc4)C(=O)C)[n]4c5cccc4C[NH]1Cc1c3c(ccc1)C[NH]2C5.[O-]C(=O)c1ccc(cc1)C(=O)C.OC(=O)c1ccc(cc1)C(=O)C
• Title of publication: Mechanistic insights into the S_N2-type reactivity of aryl-Co(iii) masked-carbenes for C-C bond forming transformations.
• Authors of publication: Planas, O.; Roldán-Gómez, S; Martin-Diaconescu, V; Luis, J. M.; Company, A.; Ribas, X.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5736 - 5746
• a: 11.93 ± 0.009 Å
• b: 14.213 ± 0.011 Å
• c: 17.277 ± 0.013 Å
• α: 98.862 ± 0.012°
• β: 101.804 ± 0.013°
• γ: 112.978 ± 0.012°
• Cell volume: 2550 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2032
• Residual factor for significantly intense reflections: 0.1128
• Weighted residual factors for significantly intense reflections: 0.3113
• Weighted residual factors for all reflections included in the refinement: 0.3833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No