Information card for entry 1555588

Structure parameters

• Formula: C53.59 H49.59 Cl1.77 Cu N6 O2
• Calculated formula: C53 H49 Cu N6 O2
• SMILES: [Cu]123n4c5C(=c6[n]3c(C(=c3n2c(=C(c2n1c(c4cc5)c(n1cccc1)c2N(=O)=O)c1ccc(cc1)C(C)(C)C)cc3)c1ccc(cc1)C(C)(C)C)cc6)c1ccc(cc1)C(C)(C)C
• 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: 8.0804 ± 0.0006 Å
• b: 16.5626 ± 0.001 Å
• c: 17.4337 ± 0.0011 Å
• α: 82.85 ± 0.005°
• β: 78.821 ± 0.005°
• γ: 77.371 ± 0.005°
• Cell volume: 2225.3 ± 0.3 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1867
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No