Information card for entry 4331147

Structure parameters

• Formula: C20 H23 Fe N4 O3 S
• Calculated formula: C20 H23 Fe N4 O3 S
• SMILES: c12ccccc1C=[N]1CC[NH]3CC[N]4=Cc5ccccc5O[Fe]134(N=C=S)O2.OC
• Title of publication: Mixed-Valence Heptanuclear Iron Complexes with Ferromagnetic Interaction
• Authors of publication: Ivan Šalitroš; Roman Boča; Radovan Herchel; Ján Moncol; Ivan Nemec; Mario Ruben; Franz Renz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12755 - 12767
• a: 13.6178 ± 0.0011 Å
• b: 10.1175 ± 0.0008 Å
• c: 14.9168 ± 0.0013 Å
• α: 90°
• β: 101.184 ± 0.008°
• γ: 90°
• Cell volume: 2016.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1089
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No