Information card for entry 7018970

Structure parameters

• Formula: C36 H48 Fe2 N4 Na2 O24
• Calculated formula: C36 H44 Fe2 N4 Na2 O21.296
• SMILES: [Fe]1234(Oc5ccccc5C=[N]3CC(=O)O1)Oc1ccccc1C=[N]4CC(=[O][Na]1([OH2][Na]([O]=C3O[Fe]456(Oc7ccccc7C=[N]5CC(=O)O4)Oc4ccccc4C=[N]6C3)([OH2]1)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])O2.O.O
• Title of publication: In situ ligand and complex transformation of an iron(iii) Schiff base complex: structural evidence and theoretical calculations
• Authors of publication: Liu, Gui-lei; He, Shu-fang; Zhang, Shaowen; Li, Hui
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 6256
• a: 20.159 ± 0.017 Å
• b: 12.469 ± 0.01 Å
• c: 8.897 ± 0.008 Å
• α: 90°
• β: 100.465 ± 0.015°
• γ: 90°
• Cell volume: 2199 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1124
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No