Information card for entry 7215649

Structure parameters

• Formula: C26 H16 Cl4 Fe O4 S14 Se4
• Calculated formula: C26 H16 Cl4 Fe O4 S14 Se4
• SMILES: [Se]1C2=C([Se]CC1)SC(S2)=C1SC(SC1=S)=C1SC2=C(S1)OCCO2.[Se]1C2=C([Se]CC1)SC(S2)=C1SC(SC1=S)=C1SC2=C(S1)OCCO2.[Fe](Cl)(Cl)(Cl)[Cl-]
• 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: 15.993 ± 0.002 Å
• b: 14.382 ± 0.002 Å
• c: 20.73 ± 0.003 Å
• α: 90°
• β: 114.568 ± 0.004°
• γ: 90°
• Cell volume: 4336.5 ± 1 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7201049
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No