Information card for entry 4031021

Structure parameters

• Formula: C21 H23 N O S6
• Calculated formula: C21 H23 N O S6
• Title of publication: Tuning of tetrathiafulvalene properties: versatile synthesis of N-arylated monopyrrolotetrathiafulvalenes via Ullmann-type coupling reactions.
• Authors of publication: Azov, Vladimir A.; Janott, Diana; Schlüter, Dirk; Zeller, Matthias
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 860 - 868
• a: 10.8196 ± 0.0009 Å
• b: 12.0793 ± 0.001 Å
• c: 19.096 ± 0.0016 Å
• α: 72.509 ± 0.001°
• β: 89.47 ± 0.001°
• γ: 70.382 ± 0.001°
• Cell volume: 2230.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0342
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No