Information card for entry 4307504

Structure parameters

• Formula: C71 H122 F6 Fe4 N12 Na O35 P
• Calculated formula: C71 H100 F6 Fe4 N12 Na O35 P
• SMILES: C1C[N]23CC[N]45CC[N]1(Cc1ccccc1)[Fe]35(O[Fe]1356[N]7(CC(=O)O6)CC[N]1(CC[N]3(CC7)CC(=O)O5)Cc1ccccc1)(OC(=O)C2)OC(=O)C4.C1C[N]23CC[N]45CC[N]1(Cc1ccccc1)[Fe]35(O[Fe]1356[N]7(CC[N]1(CC[N]3(CC7)CC(=O)O5)CC(=O)O6)Cc1ccccc1)(OC(=O)C2)OC(=O)C4.[P](F)(F)(F)(F)(F)[F-].O.O.[Na]([OH]C)([OH2])([OH2])([OH2])[OH2].CO.CO.O.O.O.O.O.O.O.O
• Title of publication: Iron Complexes of New Pentadentate Ligands Containing the 1,4,7-Triazacyclononane-1,4-diacetate Motif. Spectroscopic, Electro-, and Photochemical Studies
• Authors of publication: Yu-Fei Song; John F. Berry; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2208 - 2219
• a: 16.4915 ± 0.0006 Å
• b: 16.5318 ± 0.0006 Å
• c: 36.239 ± 0.002 Å
• α: 90°
• β: 97.229 ± 0.005°
• γ: 90°
• Cell volume: 9801.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2135
• Weighted residual factors for all reflections included in the refinement: 0.2203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No