Information card for entry 7203121

Structure parameters

• Formula: C17 H10 Br Cl2 I4 S4 Se8
• Calculated formula: C17 H10 Br Cl2 I4 S4 Se8
• SMILES: C1(=C(I)[Se]C([Se]1)=C1[Se]C2=C(SCCS2)[Se]1)I.C(Cl)Cl.[Br-].C1(=C(I)[Se]C(=C2[Se]C3=C(SCCS3)[Se]2)[Se]1)I
• Title of publication: Supramolecular organic conductors based on diiodo-TTFs and spherical halide ion X‒(X = Cl, Br)
• Authors of publication: Imakubo, Tatsuro; Shirahata, Takashi; Hervé, Katel; Ouahab, Lahcène
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 162
• a: 7.834 ± 0.003 Å
• b: 14.257 ± 0.005 Å
• c: 30.885 ± 0.009 Å
• α: 90°
• β: 95.789 ± 0.007°
• γ: 90°
• Cell volume: 3432 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No