Information card for entry 7717136

Structure parameters

• Formula: C41 H25.19 Br2 F3 Fe N4 O5.6 S
• Calculated formula: C41 H25.21 Br2 F3 Fe N4 O5.605 S
• Title of publication: Spin crossover Fe^III complexes with a substituted Hqnal ligand: effects of anions and solvents.
• Authors of publication: Chen, Feng-Li; Liu, Xin-Li; Zhao, Yue; Li, Gang; Gao, Bo-Hong; Wang, Xin-Yi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 42
• Pages of publication: 17233 - 17243
• a: 12.0862 ± 0.0018 Å
• b: 12.22 ± 0.0017 Å
• c: 13.5092 ± 0.0019 Å
• α: 107.475 ± 0.005°
• β: 90.727 ± 0.006°
• γ: 102.509 ± 0.006°
• Cell volume: 1851.5 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No