Information card for entry 1545637

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(Oc6c(C=[N]3c3c7[n]4cccc7ccc3)cc(I)cc6)[n]3c4c([N]5=C2)cccc4ccc3)cc1.S(=O)(=O)([O-])C(F)(F)F.C(O)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: 11.5003 ± 0.0002 Å
• b: 13.1342 ± 0.0003 Å
• c: 13.5498 ± 0.001 Å
• α: 71.652 ± 0.005°
• β: 87.488 ± 0.006°
• γ: 68.858 ± 0.005°
• Cell volume: 1806.23 ± 0.17 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0957
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2191
• Weighted residual factors for all reflections included in the refinement: 0.2653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No