Information card for entry 1545634

Structure parameters

• Formula: C36 H28 F3 Fe I2 N4 O6 S
• Calculated formula: C36 H28 F3 Fe I2 N4 O6 S
• SMILES: Ic1cc2C=[N]3[Fe]45(Oc6c(C=[N]5c5c7[n]4cccc7ccc5)cc(I)cc6)(Oc2cc1)[n]1c2c(ccc1)cccc32.S(=O)(=O)([O-])C(F)(F)F.C(O)(C)C
• Title of publication: Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis
• Authors of publication: Phonsri, Wasinee; Harding, Phimphaka; Liu, Lujia; Telfer, Shane G.; Murray, Keith S.; Moubaraki, Boujemaa; Ross, Tamsyn M.; Jameson, Guy N. L.; Harding, David J.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3949
• a: 12.4632 ± 0.0003 Å
• b: 12.6561 ± 0.0003 Å
• c: 13.365 ± 0.0009 Å
• α: 83.298 ± 0.006°
• β: 67.3 ± 0.005°
• γ: 69.644 ± 0.005°
• Cell volume: 1823 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0965
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No