Information card for entry 7215653

Structure parameters

• Formula: C28 H20 Cl6 Fe O6 S12 Se4
• Calculated formula: C28 H20 Cl6 Fe O6 S12 Se4
• SMILES: [Se]1C2=C([Se]CC1)SC(S2)=C1SC(SC1=O)=C1SC2=C(S1)OCCO2.[Se]1C2=C([Se]CC1)SC(S2)=C1SC(SC1=O)=C1SC2=C(S1)OCCO2.[Fe](Cl)(Cl)(Cl)[Cl-].ClCCCl
• Title of publication: Interconvertible bistability in magnetic organic conductors based on bent donor molecules, EDO-EDSe-TTFVS(O)
• Authors of publication: Shao, Xiangfeng; Yamaji, Yuhta; Fujiwara, Hideki; Sugimoto, Toyonari
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 32
• Pages of publication: 5837
• a: 33.833 ± 0.005 Å
• b: 6.7777 ± 0.001 Å
• c: 41.27 ± 0.007 Å
• α: 90°
• β: 99.169 ± 0.004°
• γ: 90°
• Cell volume: 9343 ± 3 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7201053
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No