Information card for entry 4003777

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
• 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: 11.6921 ± 0.0002 Å
• b: 12.4305 ± 0.0002 Å
• c: 14.2527 ± 0.0002 Å
• α: 83.903 ± 0.001°
• β: 77.943 ± 0.001°
• γ: 89.252 ± 0.001°
• Cell volume: 2014.22 ± 0.06 ų
• Cell temperature: 260.01 ± 0.1 K
• Ambient diffraction temperature: 260.01 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No