Information card for entry 7710873

Structure parameters

• Chemical name: 3-100K
• Formula: C102 H106 B2 Cl6 Fe6 N34 O26
• Calculated formula: C102 H106 B2 Cl6 Fe6 N34 O26
• Title of publication: Mixed-valence {FeII2FeIII4} hexanuclear complexes with thermally induced Fe(III) spin crossover behavior
• Authors of publication: Jia, Shuwen; Fan, Lingyue; Zheng, Chun-Yang; Jin, Sai; Li, Dongfeng
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 24.824 ± 0.003 Å
• b: 21.984 ± 0.003 Å
• c: 23.864 ± 0.003 Å
• α: 90°
• β: 97.145 ± 0.002°
• γ: 90°
• Cell volume: 12922 ± 3 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No