Information card for entry 7717133

Structure parameters

• Formula: C41 H28 Br2 Fe N5 O6
• Calculated formula: C41 H28 Br2 Fe N5 O6
• Title of publication: Spin Crossover FeIII Complexes with a Substituted Hqnal Ligand: Effects of Anions and Solvents
• Authors of publication: Chen, Fengli; Liu, Xin-li; Zhao, Yue; Li, Gang; Gao, Bohong; Wang, Xin-Yi
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 11.352 ± 0.003 Å
• b: 12.6 ± 0.003 Å
• c: 13.448 ± 0.003 Å
• α: 110.23 ± 0.007°
• β: 94.715 ± 0.008°
• γ: 103.082 ± 0.008°
• Cell volume: 1730.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.082
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No