Information card for entry 4348307

Structure parameters

• Chemical name: (2,2'-Bipyridin-6-thiomethyl]BEDT-TTF
• Formula: C21 H16 N2 S9
• Calculated formula: C21 H16 N2 S9
• SMILES: S1C(CSC2=C1SC(S2)=C1SC2=C(S1)SCCS2)CSc1nc(ccc1)c1ncccc1
• 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: 17.2349 ± 0.0004 Å
• b: 17.2808 ± 0.0004 Å
• c: 7.9477 ± 0.0001 Å
• α: 90°
• β: 92.095 ± 0.015°
• γ: 90°
• Cell volume: 2365.5 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No