Information card for entry 7063920

Structure parameters

• Formula: C19 H24 Br2 Fe N5 O6
• Calculated formula: C19 H24 Br2 Fe N5 O6
• Title of publication: Broad spin crossover in an iron(iii) Schiff base complex with a cis-FeN4O2 coordination environment
• Authors of publication: Tesfaye, Dawit; Gebrezgiabher, Mamo; Braun, Jonas; Kuchár, Juraj; Černák, Juraj; Abebe, Atakilt; Boulet, Pascal; Kalarikkal, Nandakumar; Hochdörffer, Tim; Schünemann, Volker; Anson, Christopher E.; Thomas, Madhu; Powell, Annie K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 34
• Pages of publication: 14776 - 14781
• a: 9.7233 ± 0.0003 Å
• b: 21.3996 ± 0.0006 Å
• c: 22.8979 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4764.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No