Information card for entry 4309981

Structure parameters

• Formula: C16 H32 Cl8 Fe N4
• Calculated formula: C16 H32 Cl8 Fe N4
• SMILES: C1(C)=[N]2CCC[N](C)([Fe]32([N](=C1C)CCC[N]3(C)C)(Cl)Cl)C.ClC(Cl)Cl.C(Cl)(Cl)Cl
• 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: 16.3145 ± 0.0013 Å
• b: 9.2831 ± 0.0008 Å
• c: 19.4183 ± 0.0017 Å
• α: 90°
• β: 112.162 ± 0.002°
• γ: 90°
• Cell volume: 2723.6 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No