Information card for entry 4022557

Structure parameters

• Formula: C46 H20 Cl4 N4 Ni O2
• Calculated formula: C46 H20 Cl4 N4 Ni O2
• Title of publication: Preparation of Six Isomeric Bis-acylporphyrins with Chromophores Reaching the Near-Infrared via Intramolecular Friedel-Crafts Reaction
• Authors of publication: Sébastien Richeter; Christophe Jeandon; Nathalie Kyritsakas; Romain Ruppert; Henry J. Callot
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9200 - 9208
• a: 13.5849 ± 0.0003 Å
• b: 21.3481 ± 0.0007 Å
• c: 13.4647 ± 0.0003 Å
• α: 90°
• β: 107.705 ± 0.005°
• γ: 90°
• Cell volume: 3720 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.073
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections: 2.787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No