Information card for entry 4003711

Structure parameters

• Chemical name: bis(4-methoxy-2-(((quinolin-8-yl)imino)methyl)phenolato)-iron(iii) thiocyanate acetonitrile solvate
• Formula: C37 H29 Fe N6 O4 S
• Calculated formula: C37 H29 Fe N6 O4 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: 12.3404 ± 0.0005 Å
• b: 12.3475 ± 0.0005 Å
• c: 12.5777 ± 0.0005 Å
• α: 61.702 ± 0.004°
• β: 83.854 ± 0.003°
• γ: 70.058 ± 0.004°
• Cell volume: 1582.83 ± 0.13 ų
• Cell temperature: 200.01 ± 0.1 K
• Ambient diffraction temperature: 200.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No