Information card for entry 4310627

Structure parameters

• Formula: C49 H57 Cl2 Fe2 N8 O
• Calculated formula: C46 H48 Cl2 Fe2 N8 O
• Title of publication: Calix[4]pyrrole Schiff Base Macrocycles. Novel Binucleating Ligands for μ-Oxo Iron Complexes
• Authors of publication: Jacqueline M. Veauthier; Won-Seob Cho; Vincent M. Lynch; Jonathan L. Sessler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1220 - 1228
• a: 17.8779 ± 0.0006 Å
• b: 15.346 ± 0.0007 Å
• c: 18.5817 ± 0.0008 Å
• α: 90°
• β: 109.606 ± 0.003°
• γ: 90°
• Cell volume: 4802.4 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.1731
• Residual factor for significantly intense reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No