Information card for entry 4024571

Structure parameters

• Formula: C58 H56 Cl4 N4 O13
• Calculated formula: C58 H56 Cl4 N4 O13
• Title of publication: MTO/H2O2/Pyrazole-Mediated N-Oxidation of meso-Tetraarylporphyrins and -chlorins, and S-Oxidation of a meso-Tetraaryldithiaporphyrin and -chlorin
• Authors of publication: Subhadeep Banerjee; Matthias Zeller; Christian Brückner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4283 - 4288
• a: 14.87 ± 0.005 Å
• b: 17.144 ± 0.006 Å
• c: 11.875 ± 0.004 Å
• α: 90°
• β: 113.475 ± 0.005°
• γ: 90°
• Cell volume: 2776.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1903
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.2951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No