Information card for entry 7716212

Structure parameters

• Formula: C19 H16 Cl2 Fe N6 O9 S6
• Calculated formula: C19 H16 Cl2 Fe N6 O9 S6
• SMILES: [Fe]123([n]4c(scc4)c4scc[n]14)([n]1c(scc1)c1scc[n]21)[n]1c(scc1)c1scc[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC
• Title of publication: Light-induced spin-state switching in Fe(II) spin-crossover complexes with thiazole-based chelating ligands.
• Authors of publication: Jo, Minyoung; Amanyazova, Botagoz; Yergeshbayeva, Sandugash; Gakiya-Teruya, Miguel; Üngör, Ökten; Lopez Rivera, Paola; Jen, Natalie; Lukyanenko, Evgeny; Kurkin, Alexander V.; Erkasov, Rakhmetulla; Meisel, Mark W.; Hauser, Andreas; Chakraborty, Pradip; Shatruk, Michael
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 25
• Pages of publication: 10511 - 10520
• a: 9.7514 ± 0.0002 Å
• b: 22.6547 ± 0.0003 Å
• c: 13.1878 ± 0.0002 Å
• α: 90°
• β: 90.54 ± 0.001°
• γ: 90°
• Cell volume: 2913.25 ± 0.08 ų
• Cell temperature: 230 ± 0.1 K
• Ambient diffraction temperature: 230 ± 0.1 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: 0.0341
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No