Information card for entry 1565287

Structure parameters

• Formula: C44 H58 Br Fe N2 O2
• Calculated formula: C44 H58 Br Fe N2 O2
• SMILES: [Fe]12(Br)(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
• 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: 12.7668 ± 0.0007 Å
• b: 13.2659 ± 0.0007 Å
• c: 14.083 ± 0.0008 Å
• α: 106.411 ± 0.002°
• β: 110.64 ± 0.002°
• γ: 91.246 ± 0.002°
• Cell volume: 2121.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No