Information card for entry 4516038

Structure parameters

• Formula: C22.75 H23 Cl2 Fe N12 O12.75
• Calculated formula: C22.75 H20 Cl2 Fe N12 O12.75
• Title of publication: Spin-Crossover Temperature Predictable from DFT Calculation for Iron(II) Complexes with 4-Substituted Pybox and Related Heteroaromatic Ligands.
• Authors of publication: Kimura, Akifumi; Ishida, Takayuki
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 6737 - 6747
• a: 11.085 ± 0.003 Å
• b: 16.394 ± 0.005 Å
• c: 17.644 ± 0.005 Å
• α: 71.995 ± 0.013°
• β: 83.901 ± 0.012°
• γ: 83.563 ± 0.013°
• Cell volume: 3021.4 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1395
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No