Information card for entry 7154523

Structure parameters

• Common name: 2-DEM-3NO2-TtBuPCorrCu
• Formula: C57.65 H57.65 Cl4.94 Cu N5 O6
• Calculated formula: C57.647 H57.647 Cl4.941 Cu N5 O6
• Title of publication: Corrole and nucleophilic aromatic substitution are not incompatible: a novel route to 2,3-difunctionalized copper corrolates.
• Authors of publication: Stefanelli, M.; Mandoj, F.; Nardis, S.; Raggio, M.; Fronczek, F. R.; McCandless, G. T.; Smith, K. M.; Paolesse, R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 6611 - 6618
• a: 19.775 ± 0.006 Å
• b: 18.874 ± 0.008 Å
• c: 16.723 ± 0.004 Å
• α: 90°
• β: 114.545 ± 0.015°
• γ: 90°
• Cell volume: 5678 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.1248
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No