Information card for entry 7109453

Structure parameters

• Formula: C34 H24 F3 Fe I2 N4 O6 S
• Calculated formula: C34 H24 F3 Fe I2 N4 O6 S
• SMILES: [Fe]1234([N](=Cc5c(ccc(I)c5)O3)c3cccc5c3[n]1ccc5)[n]1c3c([N]2=Cc2c(ccc(I)c2)O4)cccc3ccc1.C(F)(F)(F)S(=O)(=O)[O-].CO
• Title of publication: Abrupt spin crossover in an iron(III) quinolylsalicylaldimine complex: structural insights and solvent effects
• Authors of publication: David J. Harding; Wasinee Phonsri; Phimphaka Harding; Ian A. Gass; Keith S.Murray; Boujemaa Moubaraki; John D. Cashion; Lujia Liu; Shane G. Telfer
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6340
• a: 12.2488 ± 0.0005 Å
• b: 12.3956 ± 0.0004 Å
• c: 12.8192 ± 0.0009 Å
• α: 70.108 ± 0.005°
• β: 87.581 ± 0.006°
• γ: 68.745 ± 0.005°
• Cell volume: 1698.4 ± 0.17 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.116
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2574
• Weighted residual factors for all reflections included in the refinement: 0.3105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No