Information card for entry 4003727

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
• SMILES: [Fe]1234(Oc5c(C=[N]2c2c6[n]3cccc6ccc2)cc(OC)cc5)[N](=Cc2c(O1)ccc(OC)c2)c1c2c(ccc1)ccc[n]42.[S-]C#N.C(#N)C
• 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: 11.742 ± 0.004 Å
• b: 12.726 ± 0.006 Å
• c: 13.244 ± 0.008 Å
• α: 61.97 ± 0.06°
• β: 83.7 ± 0.05°
• γ: 70.4 ± 0.04°
• Cell volume: 1642.9 ± 1.7 ų
• Cell temperature: 340 ± 0.1 K
• Ambient diffraction temperature: 340.15 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: 0.3859
• Residual factor for significantly intense reflections: 0.1346
• Weighted residual factors for significantly intense reflections: 0.2872
• Weighted residual factors for all reflections included in the refinement: 0.4305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No