Information card for entry 1569266

Structure parameters

• Formula: C34 H28 Fe I2 N5 O7
• Calculated formula: C34 H28 Fe I2 N5 O7
• 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: 12.73249 ± 0.00018 Å
• b: 13.82045 ± 0.00016 Å
• c: 20 ± 0.0002 Å
• α: 91.9059 ± 0.0009°
• β: 107.561 ± 0.0012°
• γ: 99.86 ± 0.0011°
• Cell volume: 3292.26 ± 0.07 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No