Information card for entry 7708536

Structure parameters

• Formula: C20 H22 Cl F2 Fe N4 O6
• Calculated formula: C20 H22 Cl F2 Fe N4 O6
• SMILES: [Fe]12345Oc6ccc(cc6C=[N]1CC[NH]2CC[NH]3CC[N]4=Cc1cc(F)ccc1O5)F.Cl(=O)(=O)(=O)[O-]
• Title of publication: Anion-driven supramolecular modulation of spin-crossover properties in mononuclear iron(III) Schiff-base complexes.
• Authors of publication: Yu, Zong-Mei; Zhao, Sheng-Ze; Wang, Yu-Ting; Xu, Peng-Yu; Qin, Chun-Yan; Li, Yong-Hua; Zhou, Xin-Hui; Wang, Shi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• a: 19.049 ± 0.007 Å
• b: 12.722 ± 0.005 Å
• c: 19.512 ± 0.007 Å
• α: 90°
• β: 112.406 ± 0.008°
• γ: 90°
• Cell volume: 4372 ± 3 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No