Information card for entry 7108215

Structure parameters

• Formula: C11 H8 B F4 N O S4
• Calculated formula: C11 H8 B F4 N O S4
• SMILES: S1C=CSC1=C1SC=C(S1)c1cc[nH+]cc1.[B](F)(F)(F)[F-].O
• 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: 6.801 ± 0.004 Å
• b: 7.939 ± 0.005 Å
• c: 14.424 ± 0.008 Å
• α: 90.83 ± 0.03°
• β: 96.2 ± 0.03°
• γ: 92.08 ± 0.02°
• Cell volume: 773.6 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No