Information card for entry 7050679

Structure parameters

• Formula: C44 H34 N8
• Calculated formula: C44 H26 N8
• 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: 12.129 ± 0.003 Å
• b: 11.168 ± 0.001 Å
• c: 13.627 ± 0.003 Å
• α: 90°
• β: 108.6 ± 0.02°
• γ: 90°
• Cell volume: 1749.5 ± 0.6 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.259
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.21
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections: 4.608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No