Information card for entry 7203125

Structure parameters

• Formula: C16 H8 Br I4 O4 S4 Se4
• Calculated formula: C16 H8 Br I4 O4 S4 Se4
• SMILES: IC1=C(I)[Se]C([Se]1)=C1SC2=C(S1)OCCO2.IC1=C(I)[Se]C([Se]1)=C1SC2=C(S1)OCCO2.[Br-]
• 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: 7.709 ± 0.002 Å
• b: 13.546 ± 0.004 Å
• c: 14.219 ± 0.004 Å
• α: 90.866 ± 0.007°
• β: 100.943 ± 0.006°
• γ: 105.857 ± 0.006°
• Cell volume: 1398.8 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No