Information card for entry 4309982

Structure parameters

• Formula: C16 H30 F6 Fe N4 O6 S2
• Calculated formula: C16 H30 F6 Fe N4 O6 S2
• Title of publication: High-Spin Diimine Complexes of Iron(II) Reject Binding of Carbon Monoxide: Theoretical Analysis of Thermodynamic Factors Inhibiting or Favoring Spin-Crossover
• Authors of publication: Ned J. Hardman; Xinggao Fang; Brian L. Scott; Robert J. Wright; Richard L. Martin; Gregory J. Kubas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8306 - 8316
• a: 10.957 ± 0.007 Å
• b: 16.085 ± 0.008 Å
• c: 14.554 ± 0.009 Å
• α: 90°
• β: 92.345 ± 0.007°
• γ: 90°
• Cell volume: 2563 ± 3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.408
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No