Information card for entry 1565293

Structure parameters

• Formula: C45 H58 Fe N3 O3
• Calculated formula: C45 H58 Fe N3 O3
• SMILES: [Fe]12(Oc3c(N1c1c(cccc1C)C)cc(cc3C(C)(C)C)C(C)(C)C)(Oc1c(N2c2c(cccc2C)C)cc(cc1C(C)(C)C)C(C)(C)C)N=C=O
• Title of publication: Electron-donating substituent influence on the spin-crossover phenomenon in iron(III) bis-o-iminobenzosemiquinonates
• Authors of publication: Ershova, Irina V.; Bogomyakov, Artem S.; Kubrin, Stanislav P.; Fukin, Georgy K.; Piskunov, Alexandr V.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 503
• Pages of publication: 119402
• a: 20.6169 ± 0.0015 Å
• b: 16.3793 ± 0.0012 Å
• c: 25.2918 ± 0.0019 Å
• α: 90°
• β: 103.733 ± 0.0018°
• γ: 90°
• Cell volume: 8296.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No