Information card for entry 7714965

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: 11.1025 ± 0.0017 Å
• b: 16.132 ± 0.003 Å
• c: 17.708 ± 0.003 Å
• α: 111.734 ± 0.007°
• β: 93.802 ± 0.007°
• γ: 106.978 ± 0.006°
• Cell volume: 2762.9 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0688
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No