Information card for entry 7050677

Structure parameters

• Formula: C76 H66 N8 O16
• Calculated formula: C76 H40 N8 O16
• Title of publication: Design, synthesis, structural analysis and atropoisomerisation studies of polynucleating ligands based on porphyrins bearing catechol units
• Authors of publication: Zimmer, Bertrand; Bulach, Véronique; Drexler, Cathy; Erhardt, Sabine; Hosseini, Mir Wais; De Cian, André
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 43 - 57
• a: 22.2498 ± 0.0005 Å
• b: 22.2498 ± 0.0005 Å
• c: 13.304 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6586.2 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections: 1.523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.344
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No