Information card for entry 1545638

Structure parameters

• Formula: C35 H26 F3 Fe I2 N4 O6 S
• Calculated formula: C35 H26 F3 Fe I2 N4 O6 S
• SMILES: Ic1cc2C=[N]3[Fe]45([n]6c7c(ccc6)cccc37)([n]3c6c(cccc6[N]5=Cc5cc(I)ccc5O4)ccc3)Oc2cc1.S(=O)(=O)(C(F)(F)F)[O-].OCC
• 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: 11.5289 ± 0.0009 Å
• b: 13.1814 ± 0.0011 Å
• c: 13.6233 ± 0.0012 Å
• α: 71.947 ± 0.005°
• β: 87.644 ± 0.006°
• γ: 68.871 ± 0.005°
• Cell volume: 1830.2 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1089
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No