Information card for entry 4021631

Structure parameters

• Formula: C54 H36 N4 Ni O2
• Calculated formula: C54 H36 N4 Ni O2
• Title of publication: Acylation of Nickel meso-Tetraarylporphyrins: Porphyrin to Corrole Ring Contraction and Formation of seco-Porphyrins
• Authors of publication: Christophe Jeandon; Romain Ruppert; Henry J. Callot
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3111 - 3120
• a: 13.7819 ± 0.0002 Å
• b: 16.2114 ± 0.0002 Å
• c: 18.7744 ± 0.0003 Å
• α: 71.381 ± 0.005°
• β: 87.314 ± 0.005°
• γ: 85.678 ± 0.005°
• Cell volume: 3962.7 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.046
• Weighted residual factors for all reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections: 3.434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No