Information card for entry 4322621

Structure parameters

• Formula: C20 H18 F6 Fe N4 O6 S2
• Calculated formula: C20 H18 F6 Fe N4 O6 S2
• SMILES: [Fe]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Iron(II) Polyamine Chemistry: Variation of Spin State and Coordination Number in Solid State and Solution with Iron(II) Tris(2-pyridylmethyl)amine Complexes
• Authors of publication: Alain Diebold; Karl S. Hagen
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 215 - 223
• a: 17.636 ± 0.002 Å
• b: 9.659 ± 0.001 Å
• c: 16.004 ± 0.002 Å
• α: 90°
• β: 113.29 ± 0.01°
• γ: 90°
• Cell volume: 2504.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.1143
• Weighted residual factors for significantly intense reflections: 0.1036
• Goodness-of-fit parameter for all reflections: 1.117
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No