Information card for entry 7154960

Structure parameters

• Formula: C56.95 H54.95 Cl5.85 Cu N6
• Calculated formula: C56 H54 Cl3 Cu N6
• Title of publication: Extending the corrole ring conjugation: preparation of β,β'-fused 2,3-[1',2'-b]pyrazinocorroles.
• Authors of publication: Berionni Berna, Beatrice; Nardis, Sara; Mandoj, Federica; Fronczek, Frank R.; Smith, Kevin M.; Paolesse, Roberto
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2891 - 2897
• a: 14.7796 ± 0.0008 Å
• b: 31.6279 ± 0.0017 Å
• c: 11.1541 ± 0.0005 Å
• α: 90°
• β: 91.878 ± 0.003°
• γ: 90°
• Cell volume: 5211.2 ± 0.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 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: 0.1215
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2453
• Weighted residual factors for all reflections included in the refinement: 0.2624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No