Information card for entry 4309980

Structure parameters

• Formula: C12 H24 Cl2 Fe N2 O2
• Calculated formula: C12 H24 Cl2 Fe N2 O2
• SMILES: [Fe]12(Cl)(Cl)[O](C)CCC[N]1=C(C(=[N]2CCCOC)C)C
• 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: 10.6055 ± 0.0007 Å
• b: 10.6869 ± 0.0007 Å
• c: 14.5662 ± 0.0009 Å
• α: 87.532 ± 0.001°
• β: 89.14 ± 0.001°
• γ: 86.07 ± 0.001°
• Cell volume: 1645.4 ± 0.18 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No