Information card for entry 4003780

Structure parameters

• Chemical name: bis(4-methoxy-2-(((quinolin-8-yl)imino)methyl)phenolato)-iron(iii) thiocyanate (2,4,5-tetrafluoro-1,3,5-triiodobenzene) monohydrate
• Formula: C41 H28 F3 Fe I3 N5 O5 S
• Calculated formula: C41 H28 F3 Fe I3 N5 O5 S
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.[Fe]1234(Oc5c(C=[N]1c1c6[n]4cccc6ccc1)cc(OC)cc5)Oc1c(C=[N]2c2c4[n]3cccc4ccc2)cc(OC)cc1.[S-]C#N.O
• Title of publication: Three-Way Switchable Single-Crystal-to-Single-Crystal Solvatomorphic Spin Crossover in a Molecular Cocrystal
• Authors of publication: Zuluaga, Andrés Reyes; Brock, Aidan J.; Pfrunder, Michael C.; Phonsri, Wasinee; Murray, Keith S.; Harding, Phimphaka; Micallef, Aaron S.; Mullen, Kathleen M.; Clegg, Jack K.; Harding, David J.; McMurtrie, John C.
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 11.5976 ± 0.0002 Å
• b: 12.6154 ± 0.0003 Å
• c: 14.2654 ± 0.0003 Å
• α: 83.945 ± 0.002°
• β: 78.391 ± 0.002°
• γ: 89.498 ± 0.002°
• Cell volume: 2032.88 ± 0.08 ų
• Cell temperature: 290.01 ± 0.1 K
• Ambient diffraction temperature: 290.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No