Information card for entry 7120550

Structure parameters

• Formula: C34 H20 F6 Fe I2 N5 O6 S2
• Calculated formula: C34 H20 F6 Fe I2 N5 O6 S2
• SMILES: Ic1cc2C=[N]3[Fe]45(Oc2cc1)(Oc1c(C=[N]5c2cccc5ccc[n]4c25)cc(I)cc1)[n]1cccc2cccc3c12.S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Hysteretic spin crossover driven by anion conformational change
• Authors of publication: Phukkaphan, Natnaree; Cruickshank, Dyanne L.; Murray, Keith S.; Phonsri, Wasinee; Harding, Phimphaka; Harding, David J.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 12.4339 ± 0.0013 Å
• b: 12.7007 ± 0.0013 Å
• c: 12.9423 ± 0.0013 Å
• α: 78.012 ± 0.009°
• β: 68.748 ± 0.01°
• γ: 68.609 ± 0.01°
• Cell volume: 1766.9 ± 0.4 ų
• Cell temperature: 245 ± 0.1 K
• Ambient diffraction temperature: 245 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No