Information card for entry 1545635

Structure parameters

• Formula: C35 H23 F3 Fe I2 N5 O5 S
• Calculated formula: C35 H23 F3 Fe I2 N5 O5 S
• SMILES: Ic1cc2c(O[Fe]345(Oc6c(cc(I)cc6)C=[N]3c3cccc6c3[n]4ccc6)[N](=C2)c2cccc3c2[n]5ccc3)cc1.S(=O)(=O)([O-])C(F)(F)F.N#CC
• 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: 12.0127 ± 0.0013 Å
• b: 12.6193 ± 0.0013 Å
• c: 13.2123 ± 0.0014 Å
• α: 110.546 ± 0.004°
• β: 92.31 ± 0.004°
• γ: 111.271 ± 0.002°
• Cell volume: 1715.2 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No