Information card for entry 1545636

Structure parameters

• Formula: C35 H26 F3 Fe I2 N4 O6 S
• Calculated formula: C35 H26 F3 Fe I2 N4 O6 S
• SMILES: Ic1cc2c(O[Fe]345([n]6cccc7cccc([N]3=Cc3c(ccc(I)c3)O5)c67)[n]3cccc5cccc([N]4=C2)c35)cc1.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: 11.476 ± 0.0012 Å
• b: 13.0698 ± 0.0016 Å
• c: 13.4649 ± 0.0016 Å
• α: 71.342 ± 0.011°
• β: 87.437 ± 0.009°
• γ: 68.674 ± 0.011°
• Cell volume: 1776.5 ± 0.4 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No