Information card for entry 4026279

Structure parameters

• Formula: C57 H29 Cu N7
• Calculated formula: C57 H29 Cu N7
• SMILES: [Cu]123n4c5=Cc6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c1c5cccc1)c1cc(ccc1)C#N)c1c2cccc1)c1cc(C#N)ccc1)c1c3cccc1)c1cc(ccc1)C#N)c1c6cccc1
• Title of publication: Synthetic Routes to 5,10,15-Triaryl-tetrabenzocorroles
• Authors of publication: Giuseppe Pomarico; Sara Nardis; Roberto Paolesse; Owendi C. Ongayi; Brandy H. Courtney; Frank R. Fronczek; Maria Graça H. Vicente
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3765 - 3773
• a: 11.9578 ± 0.0007 Å
• b: 13.0892 ± 0.0006 Å
• c: 15.4144 ± 0.0008 Å
• α: 68.471 ± 0.004°
• β: 68.114 ± 0.004°
• γ: 75.445 ± 0.004°
• Cell volume: 2064.1 ± 0.2 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2665
• Weighted residual factors for all reflections included in the refinement: 0.2895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No