Information card for entry 1569269

Structure parameters

• Formula: C34 H28 Fe I2 N5 O7
• Calculated formula: C34 H28 Fe I2 N5 O7
• SMILES: Ic1ccc2O[Fe]345(Oc6ccc(I)cc6C=[N]4c4cccc6c4[n]5ccc6)[N](=Cc2c1)c1cccc2c1[n]3ccc2.OC.OC.O=N(=O)[O-]
• 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: 11.9612 ± 0.0005 Å
• b: 12.2958 ± 0.0004 Å
• c: 12.6524 ± 0.0004 Å
• α: 82.206 ± 0.003°
• β: 69.547 ± 0.003°
• γ: 69.329 ± 0.003°
• Cell volume: 1631.11 ± 0.11 ų
• Cell temperature: 10 K
• Ambient diffraction temperature: 10 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: 0.0617
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No