Information card for entry 4516040

Structure parameters

• Formula: C34 H36 Cl2 Fe N8 O14
• Calculated formula: C34 H36 Cl2 Fe N8 O14
• SMILES: [Fe]1234([N]5CCOC=5c5[n]1c(cc(c5)c1cnccc1)C1OCC[N]2=1)[N]1CCOC=1c1[n]3c(cc(c1)c1cnccc1)C1OCC[N]4=1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC
• 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: 14.284 ± 0.002 Å
• b: 15.268 ± 0.003 Å
• c: 17.484 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3813.1 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No