Information card for entry 7054056

Structure parameters

• Formula: C36 H36 I3 N4 S12
• Calculated formula: C36 H36 I3 N4 S12
• 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: 7.59591 ± 0.00008 Å
• b: 11.61481 ± 0.00013 Å
• c: 25.9543 ± 0.0003 Å
• α: 83.0995 ± 0.001°
• β: 84.6415 ± 0.0009°
• γ: 89.8152 ± 0.0009°
• Cell volume: 2263.22 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No