Information card for entry 1555590

Structure parameters

• Formula: C55.5 H50.5 Cl4.5 Cu N6
• Calculated formula: C55.5 H50.5 Cl4.5 Cu N6
• SMILES: c12c3c(c4=C(c5ccc6[n]5[Cu@@]5([n]14)[n]1c(C=6c4ccc(C(C)(C)C)cc4)ccc1=C(c1n5c2cc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)ncc1n3ccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: β-Pyrrolopyrazino Annulated Corroles via a Pictet-Spengler Approach.
• Authors of publication: Berionni Berna, Beatrice; Nardis, Sara; Galloni, Pierluca; Savoldelli, Andrea; Stefanelli, Manuela; Fronczek, Frank R.; Smith, Kevin M.; Paolesse, Roberto
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 3318 - 3321
• a: 25.4929 ± 0.0011 Å
• b: 11.6131 ± 0.0005 Å
• c: 33.0447 ± 0.0014 Å
• α: 90°
• β: 98.807 ± 0.002°
• γ: 90°
• Cell volume: 9667.6 ± 0.7 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No