Information card for entry 4327027

Structure parameters

• Formula: C44 H56 Cl6 Fe4 N24 O34
• Calculated formula: C44 H56 Cl6 Fe4 N24 O34
• SMILES: [Fe]123([O]4[Fe]567([O]8[Fe]9([O]%10[Fe]%11%12%13([O]1C(C(=[N]3O)C)=N[N]%13=C(N)c1[n]%12cccc1)[n]1ccccc1C(N)=[N]%11N=C%10C(=[N]9O)C)([OH2])([N](O)=C(C8=N[N]7=C(N)c1[n]6cccc1)C)[N]#CC)[n]1ccccc1C(N)=[N]5N=C4C(=[N]2O)C)([OH2])[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
• Title of publication: Polynuclear Fen Complexes (n= 1, 2, 4, 5) of Polytopic Hydrazone Ligands with Fe(II), Fe(III) and Mixed Oxidation State Combinations
• Authors of publication: Muhammad U. Anwar; Konstantin V. Shuvaev; Louise N. Dawe; Laurence K. Thompson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12141 - 12154
• a: 18.5879 ± 0.0018 Å
• b: 18.1873 ± 0.0017 Å
• c: 24.891 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8414.7 ± 1.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No