Information card for entry 7203126

Structure parameters

• Formula: C16 H12 Cl I4 O2 S12
• Calculated formula: C16 H8 Cl I4 O2 S12
• SMILES: IC1=C(I)SC(=C2SC3=C(S2)SCCS3)S1.O.O.[Cl-].C1(=C(I)SC(=C2SC3=C(S2)SCCS3)S1)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: 7.6827 ± 0.0011 Å
• b: 30.305 ± 0.004 Å
• c: 13.1946 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3072 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No