Information card for entry 1555589

Structure parameters

• Formula: C54 H52 Cl3 Cu N6
• Calculated formula: C54 H52 Cl3 Cu N6
• SMILES: [Cu]123n4c5C(=c6n3c(=C(c3n2c(C(=c2[n]1c(c(n1cccc1)c2N)c4cc5)c1ccc(cc1)C(C)(C)C)cc3)c1ccc(cc1)C(C)(C)C)cc6)c1ccc(cc1)C(C)(C)C.ClC(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: 12.031 ± 0.0011 Å
• b: 30.509 ± 0.003 Å
• c: 13.9111 ± 0.0009 Å
• α: 90°
• β: 113.596 ± 0.004°
• γ: 90°
• Cell volume: 4679.2 ± 0.7 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 5
• 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: 0.1866
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No