Information card for entry 7154962

Structure parameters

• Formula: C65.39 H59.56 Cl3 Cu N6 O1.39
• Calculated formula: C64 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: 12.7135 ± 0.0005 Å
• b: 15.8594 ± 0.0006 Å
• c: 15.8605 ± 0.0006 Å
• α: 115.779 ± 0.002°
• β: 95.558 ± 0.002°
• γ: 104.159 ± 0.002°
• Cell volume: 2715.49 ± 0.19 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: 0.0823
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No