Information card for entry 7108214

Structure parameters

• Formula: C11 H7 N S4
• Calculated formula: C11 H7 N S4
• SMILES: S1C=CSC1=C1SC=C(S1)c1ccncc1
• Title of publication: Charge-order driven proton arrangement in a hydrogen-bonded charge-transfer complex based on a pyridyl-substituted TTF derivative
• Authors of publication: Sang Chul Lee; Akira Ueda; Hiromichi Kamo; Kazuyuki Takahashi; Mikio Uruichi; Kaoru Yamamoto; Kyuya Yakushi; Akiko Nakao; Reiji Kumai; Kensuke Kobayashi; Hironori Nakao; Youichi Murakami; Hatsumi Mori
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8673
• a: 3.971 ± 0.003 Å
• b: 11.487 ± 0.009 Å
• c: 25.411 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1159.1 ± 1.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No