Information card for entry 7203118

Structure parameters

• Formula: C16 H8 Cl I4 O4 S4 Se4
• Calculated formula: C16 H8 Cl I4 O4 S4 Se4
• SMILES: C1(=C(I)[Se]C(=C2SC3=C(OCCO3)S2)[Se]1)I.[Cl-].C1(=C(I)[Se]C(=C2SC3=C(OCCO3)S2)[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: 26.823 ± 0.006 Å
• b: 7.876 ± 0.002 Å
• c: 13.259 ± 0.003 Å
• α: 90°
• β: 95.994 ± 0.006°
• γ: 90°
• Cell volume: 2785.8 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0643
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No