Information card for entry 1569268

Structure parameters

• Formula: C34 H28 Fe I2 N5 O7
• Calculated formula: C32 H20 Fe I2 N4 O2
• SMILES: Ic1cc2C=[N]3[Fe]45(Oc2cc1)(Oc1c(C=[N]5c2cccc5ccc[n]4c25)cc(I)cc1)[n]1cccc2cccc3c12
• Title of publication: Bidirectional photoswitchability in an iron(iii) spin crossover complex: symmetry-breaking and solvent effects.
• Authors of publication: Díaz-Torres, Raúl; Chastanet, Guillaume; Collet, Eric; Trzop, Elzbieta; Harding, Phimphaka; Harding, David J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 26
• Pages of publication: 7185 - 7191
• a: 12.0082 ± 0.0003 Å
• b: 12.4839 ± 0.0003 Å
• c: 12.9087 ± 0.0002 Å
• α: 80.4846 ± 0.0018°
• β: 69.833 ± 0.0019°
• γ: 69.77 ± 0.002°
• Cell volume: 1702.1 ± 0.07 ų
• Cell temperature: 300 ± 0.5 K
• Ambient diffraction temperature: 300 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No