Information card for entry 1565295

Structure parameters

• Formula: C45 H58 Fe N3 O3
• Calculated formula: C45 H58 Fe N3 O3
• 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: 20.646 ± 0.002 Å
• b: 16.6388 ± 0.0016 Å
• c: 25.64 ± 0.003 Å
• α: 90°
• β: 103.022 ± 0.002°
• γ: 90°
• Cell volume: 8581.5 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No