Information card for entry 7710849

Structure parameters

• Formula: C23 H30 F3 Fe N4 O5 S
• Calculated formula: C23 H30 F3 Fe N4 O5 S
• SMILES: [Fe]1234(Oc5ccccc5C=[N]1CC[NH]2CC)Oc1ccccc1C=[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: 9.6648 ± 0.0003 Å
• b: 17.3665 ± 0.0006 Å
• c: 18.0637 ± 0.0006 Å
• α: 117.891 ± 0.008°
• β: 92.564 ± 0.006°
• γ: 98.773 ± 0.007°
• Cell volume: 2624.9 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No