Information card for entry 7206744

Structure parameters

• Common name: TTFPhU-pyridine
• Chemical name: TTFPhU-pyridine
• Formula: C21 H15 N3 O2 S4
• Calculated formula: C21 H15 N3 O2 S4
• SMILES: S1C(SC(=C1)C1=CN(C(=O)NC1=O)c1ccccc1)=C1SC=CS1.n1ccccc1
• Title of publication: Redox-active tubular frameworks with TTF: self-assemblies by complementary hydrogen-bonds and π-stacks of TTF-phenyluracil
• Authors of publication: Murata, Tsuyoshi; Maki, Suguru; Ohmoto, Makoto; Miyazaki, Eigo; Umemoto, Yoshikazu; Nakasuji, Kazuhiro; Morita, Yasushi
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6880
• a: 35.208 ± 0.002 Å
• b: 5.6195 ± 0.0003 Å
• c: 25.61 ± 0.002 Å
• α: 90°
• β: 126.721 ± 0.002°
• γ: 90°
• Cell volume: 4061.5 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1628
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKÂ\/Ya
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No