Information card for entry 4307503

Structure parameters

• Formula: C13 H23 Fe N6 O4
• Calculated formula: C13 H23 Fe N6 O4
• SMILES: [Fe]1234([N]5(CC[N]1(CC[N]2(CC5)CC(=O)O4)CC(=O)O3)C(C)C)N=N#N
• 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: 12.2611 ± 0.0006 Å
• b: 15.8967 ± 0.0008 Å
• c: 16.5101 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3218 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No