Information card for entry 7110543

Structure parameters

• Formula: C20 H16 O2 S8
• Calculated formula: C20 H16 O2 S8
• SMILES: S1C(SC(=C1SC)SC)=C1SC2=C(S1)S[C@@H]1[C@H]3CC[C@H](C4=C3C(=O)C=CC4=O)[C@@H]1S2
• Title of publication: Synthesis of a novel rigid tetrathiafulvalene-σ-p-benzoquinone diad (TTF-σ-Q) with inherent structural configuration suitable for intramolecular charge-transfer
• Authors of publication: Tsiperman, Evgeny; Regev, Tal; Becker, James Y.; Bernstein, Joel; Ellern, Arkady; Khodorkovsky, Vladimir; Shames, Alex; Shapiro, Lev
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 12
• Pages of publication: 1125
• a: 8.4863 ± 0.0013 Å
• b: 8.7703 ± 0.0014 Å
• c: 15.43 ± 0.003 Å
• α: 90°
• β: 98.74 ± 0.003°
• γ: 90°
• Cell volume: 1135.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No