Information card for entry 4348306

Structure parameters

• Chemical name: Bis complex of Iron(II) tris((BEDT-TTF)methylthio-4-2,2'-bipyridine PF6 salt.
• Formula: C63 H48 F12 Fe N6 P2 S27
• Calculated formula: C63 H48 Fe N6 S27
• Title of publication: Coordination Chemistry of 2,2'-Bipyridyl- and 2,2':6',2″-Terpyridyl-Substituted BEDT-TTFs: Formation of a Supramolecular Capsule Motif by the Iron(II) Tris Complex of 2,2'-Bipyridine-4-thiomethyl-BEDT-TTF.
• Authors of publication: Wang, Qiang; Martin, Lee; Blake, Alexander J.; Day, Peter; Akutsu, Hiroki; Wallis, John D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8543 - 8551
• a: 23.8874 ± 0.0012 Å
• b: 23.8874 ± 0.0012 Å
• c: 36.086 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17832 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No