Information card for entry 1565285

Structure parameters

• Formula: C44 H58 Cl Fe N2 O2
• Calculated formula: C44 H58 Cl Fe N2 O2
• 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: 12.5933 ± 0.0004 Å
• b: 13.4143 ± 0.0004 Å
• c: 14.0068 ± 0.0004 Å
• α: 72.8758 ± 0.0014°
• β: 70.9283 ± 0.0014°
• γ: 88.9574 ± 0.0015°
• Cell volume: 2129.17 ± 0.11 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 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: 0.0828
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No