Information card for entry 4504391

Structure parameters

• Formula: C20 H16 Cl4 Fe S8 Se8
• Calculated formula: C20 H16 Cl4 Fe S8 Se8
• SMILES: C1([Se]C2=C([Se]1)SCCS2)=C1[Se]C2=C(SCCS2)[Se]1.Cl[Fe](Cl)(Cl)[Cl-].C1([Se]C2=C(SCCS2)[Se]1)=C1[Se]C2=C(SCCS2)[Se]1
• Title of publication: A Hybrid Organic‒Inorganic Conductor κ′-BETS2FeCl4, BETS = Bis(ethylenedithio)tetraselenafulvalene
• Authors of publication: Zhang, Bin; Laurence Pratt, Francis; Kurmoo, Mohamedally; Okano, Yoshinori; Kobayashi, Hayao; Zhu, Daoben
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2548
• a: 37.783 ± 0.009 Å
• b: 11.207 ± 0.003 Å
• c: 8.53 ± 0.002 Å
• α: 90°
• β: 94.835 ± 0.001°
• γ: 90°
• Cell volume: 3599 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No