Information card for entry 4302174

Structure parameters

• Formula: C79 H122 Fe4 N6 O15
• Calculated formula: C79 H122 Fe4 N6 O15
• SMILES: c12ccccc1C[NH]1[C@H](C[O]3[Fe]451([NH](Cc1c(cccc1)O4)[C@H](C[O]5[Fe]143([O]3C[C@H](CC(C)C)[NH]5Cc6c(cccc6)O[Fe]6735[NH](Cc3c(cccc3)O6)[C@H](C[O]17)CC(C)C)[O]1C[C@H](CC(C)C)[NH]3Cc5c(cccc5)O[Fe]5613[NH](Cc1c(cccc1)O5)[C@H](C[O]46)CC(C)C)CC(C)C)O2)CC(C)C.CO.O.O
• Title of publication: Enantiopure Tetranuclear Iron(III) Complexes Using Chiral Reduced Schiff Base Ligands: Synthesis, Structure, Spectroscopy, Magnetic Properties, and DFT Studies
• Authors of publication: Reena Singh; Atanu Banerjee; Enrique Colacio; Kajal Krishna Rajak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4753 - 4762
• a: 22.704 ± 0.005 Å
• b: 28.963 ± 0.006 Å
• c: 12.929 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8502 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No