Information card for entry 7710857

Structure parameters

• Formula: C23 H28 Br2 F3 Fe N4 O5 S
• Calculated formula: C23 H28 Br2 F3 Fe N4 O5 S
• SMILES: Brc1ccc2O[Fe]345(Oc6ccc(Br)cc6C=[N]4CC[NH]5CC)[N](=Cc2c1)CC[NH]3CC.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: 9.463 ± 0.0002 Å
• b: 24.1569 ± 0.0004 Å
• c: 12.6631 ± 0.0002 Å
• α: 90°
• β: 107.221 ± 0.008°
• γ: 90°
• Cell volume: 2764.97 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No