Information card for entry 4031022

Structure parameters

• Chemical name: 2-[4,5-Bis(propylthio)-1,3-dithiol-2-ylidene]- 5-(4-nitrophenyl)-5H-1,3-dithiolo[4,5-c]pyrrole
• Formula: C20 H20 N2 O2 S6
• Calculated formula: C20 H20 N2 O2 S6
• SMILES: C1(=C(SCCC)SC(=C2Sc3cn(cc3S2)c2ccc(cc2)N(=O)=O)S1)SCCC
• 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: 10.9203 ± 0.0013 Å
• b: 11.8068 ± 0.0014 Å
• c: 34.711 ± 0.004 Å
• α: 90°
• β: 91.759 ± 0.004°
• γ: 90°
• Cell volume: 4473.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No