Information card for entry 1549486

Structure parameters

• Formula: C33 H30 Co N3 O6
• Calculated formula: C26 H25 Co N3 O4
• SMILES: [Co]1234([O]=C(OC4C(=O)OCC)c4ccccc4)[n]4c5cccc4CN1Cc1c3c(ccc1)CN2C5
• 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: 11.416 ± 0.003 Å
• b: 13.616 ± 0.004 Å
• c: 13.991 ± 0.003 Å
• α: 73.027 ± 0.005°
• β: 70.324 ± 0.004°
• γ: 69.364 ± 0.005°
• Cell volume: 1879 ± 0.8 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: 0.1068
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.2061
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No