Information card for entry 1569262

Structure parameters

• Formula: C34 H28 Fe I2 N5 O7
• Calculated formula: C34 H28 Fe I2 N5 O7
• SMILES: Ic1cc2C=[N]3[Fe]45(Oc2cc1)(Oc1c(C=[N]5c2cccc5ccc[n]4c25)cc(I)cc1)[n]1cccc2cccc3c12.O=N(=O)[O-].OC.OC
• 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: 12.0079 ± 0.0009 Å
• b: 12.4717 ± 0.001 Å
• c: 12.8977 ± 0.0005 Å
• α: 80.54 ± 0.005°
• β: 69.855 ± 0.005°
• γ: 69.795 ± 0.007°
• Cell volume: 1699.5 ± 0.2 ų
• Cell temperature: 300 ± 0.2 K
• Ambient diffraction temperature: 300 ± 0.2 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: 0.0579
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No