Information card for entry 7710860

Structure parameters

• Formula: C23 H26 Cl4 F3 Fe N4 O5 S
• Calculated formula: C23 H26 Cl4 F3 Fe N4 O5 S
• SMILES: [Fe]1234(Oc5c(Cl)cc(Cl)cc5C=[N]1CC[NH]2CC)Oc1c(Cl)cc(Cl)cc1C=[N]3CC[NH]4CC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: The strong correlations between thermal conductivities and electronic spin states in crystals of Fe(III) spin crossover complexes
• Authors of publication: Hoshino, Norihisa; Hayashi, Akari; Akutagawa, Tomoyuki
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.9046 ± 0.0002 Å
• b: 16.562 ± 0.0003 Å
• c: 14.1674 ± 0.0003 Å
• α: 90°
• β: 91.087 ± 0.006°
• γ: 90°
• Cell volume: 3027.4 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1212
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No