Information card for entry 4310625

Structure parameters

• Formula: C52 H62 Fe2 N8 O
• Calculated formula: C52 H62 Fe2 N8 O
• SMILES: [Fe]1234O[Fe]567[N]8c9c([N]2=Cc2n1c(cc2)C(c1n4c(C=[N]3c2c([N]7=Cc3n6c(C(c4n5c(C=8)cc4)(CCC)CCC)cc3)cccc2)cc1)(CCC)CCC)cccc9.CCCCCC
• 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: 23.7941 ± 0.001 Å
• b: 8.8588 ± 0.0005 Å
• c: 23.7874 ± 0.0014 Å
• α: 90°
• β: 113.805 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 4587.5 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.3412
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No