Information card for entry 1545632

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([N](=Cc6c(O4)ccc(I)c6)c4cccc6c4[n]5ccc6)(Oc2cc1)[n]1cccc2cccc3c12.S(=O)(=O)([O-])C(F)(F)F.OCCC
• 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: 12.4864 ± 0.0012 Å
• b: 12.4925 ± 0.0012 Å
• c: 13.6444 ± 0.0012 Å
• α: 65.751 ± 0.009°
• β: 82.594 ± 0.007°
• γ: 69.191 ± 0.009°
• Cell volume: 1813.6 ± 0.3 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No