Information card for entry 7054055

Structure parameters

• Formula: C18 H18 N2 S6
• Calculated formula: C18 H18 N2 S6
• SMILES: n1c2cc3SC(Sc3cc2ncc1)=C1SC(=C(S1)SCCC)SCCC
• Title of publication: A quinoxaline-fused tetrathiafulvalene derivative and its semiconducting charge-transfer salt: synthesis, crystal structures and physical properties
• Authors of publication: Geng, Yan; Fiolka, Christoph; Krämer, Karl; Hauser, Jürg; Laukhin, Vladimir; Decurtins, Silvio; Liu, Shi-Xia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 5
• Pages of publication: 2052
• a: 7.15364 ± 0.00018 Å
• b: 7.3059 ± 0.0002 Å
• c: 19.467 ± 0.0005 Å
• α: 91.284 ± 0.002°
• β: 90.918 ± 0.002°
• γ: 102.456 ± 0.002°
• Cell volume: 992.99 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No