Information card for entry 7113120

Structure parameters

• Formula: C42 H38 B2 F8 Fe2 N8 O6
• Calculated formula: C42 H38 B2 F8 Fe2 N8 O6
• Title of publication: A dinuclear iron(ii) complex, [(TPyA)FeII(THBQ2‒)FeII(TPyA)](BF4)2 [TPyA = tris(2-pyridylmethyl)amine; THBQ2‒ = 2,3,5,6-tetrahydroxy-1,4-benzoquinonate] exhibiting both spin crossover with hysteresis and ferromagnetic exchange
• Authors of publication: Min, Kil Sik; Swierczek, Krzysztof; DiPasquale, Antonio G.; Rheingold, Arnold L.; Reiff, William M.; Arif, Atta M.; Miller, Joel S.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 3
• Pages of publication: 317 - 319
• a: 14.4139 ± 0.0016 Å
• b: 21.922 ± 0.002 Å
• c: 14.9549 ± 0.0016 Å
• α: 90°
• β: 97.225 ± 0.002°
• γ: 90°
• Cell volume: 4688 ± 0.8 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102835
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No