Information card for entry 1549485

Structure parameters

• Formula: C40 H34 Co N6 O14
• Calculated formula: C40 H34 Co N6 O14
• SMILES: [Co]1234([O]=C(c5ccc(N(=O)=O)cc5)OC4C(=O)OCC)[n]4c5cccc4C[NH]1Cc1c3c(ccc1)C[NH]2C5.O=N(=O)c1ccc(cc1)C(=O)[O-].[O-]C(=O)c1ccc(N(=O)=O)cc1
• 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: 11.724 ± 0.019 Å
• b: 14 ± 0.02 Å
• c: 15.95 ± 0.03 Å
• α: 66.86 ± 0.02°
• β: 76.56 ± 0.03°
• γ: 68.44 ± 0.03°
• Cell volume: 2227 ± 6 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: 0.3224
• Residual factor for significantly intense reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.2708
• Weighted residual factors for all reflections included in the refinement: 0.379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No