Information card for entry 7714968

Structure parameters

• Formula: C96 H88 B2 Cl2 Fe4 N26 O8
• Calculated formula: C96 H88 B2 Cl2 Fe4 N26 O8
• Title of publication: Electron transfer coupled spin transition in cyano-bridged mixed-valence {FeIII2FeII2} molecular squares.
• Authors of publication: Jia, Shuwen; Shang, Mengjia; Jin, Sai; Zhu, Xinrui; Cai, Yuanyuan; Li, Dongfeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 2807 - 2814
• a: 10.9642 ± 0.0012 Å
• b: 15.8155 ± 0.0019 Å
• c: 17.507 ± 0.002 Å
• α: 111.488 ± 0.005°
• β: 93.295 ± 0.005°
• γ: 106.62 ± 0.004°
• Cell volume: 2661.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No