Information card for entry 4310624

Structure parameters

• Formula: C46 H48 Cl8 Fe2 N8 O5
• Calculated formula: C46 H48 Cl8 Fe2 N8 O5
• SMILES: [Fe]1234O[Fe]567[N]8c9c([N]2=Cc2n1c(cc2)C(c1n4c(C=[N]3c2c([N]7=Cc3n6c(C(c4n5c(C=8)cc4)(C)C)cc3)cc(c(c2)OC)OC)cc1)(C)C)cc(c(c9)OC)OC.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 19.3235 ± 0.0011 Å
• b: 11.4123 ± 0.0006 Å
• c: 23.7326 ± 0.0015 Å
• α: 90°
• β: 97.258 ± 0.002°
• γ: 90°
• Cell volume: 5191.7 ± 0.5 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: 0.1639
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No