Information card for entry 7203123

Structure parameters

• Formula: C16 H8 Br I4 O4 S8
• Calculated formula: C16 H8 Br I4 O4 S8
• SMILES: IC1=C(I)SC(S1)=C1SC2=C(S1)OCCO2.IC1=C(I)SC(S1)=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: 7.6511 ± 0.0016 Å
• b: 13.7 ± 0.003 Å
• c: 14.006 ± 0.003 Å
• α: 90.804 ± 0.005°
• β: 101.885 ± 0.004°
• γ: 104.209 ± 0.004°
• Cell volume: 1389.5 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No