Information card for entry 1502750

Structure parameters

• Formula: C18 H14 F6 N2 O7 S6
• Calculated formula: C18 H14 F6 N2 O7 S6
• SMILES: S1C=C(SC1=C1SC(=CS1)c1cc[nH+]cc1)c1cc[nH+]cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: Triadic intramolecular charge transfer compound of tetrathiafulvalene exhibiting multicolor solvatochromism.
• Authors of publication: Zhu, Qin-Yu; Huo, Li-Bin; Qin, Yu-Rong; Zhang, Ya-Ping; Lu, Zhe-Jun; Wang, Jin-Po; Dai, Jie
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 1
• Pages of publication: 361 - 367
• a: 21.027 ± 0.006 Å
• b: 5.4802 ± 0.0011 Å
• c: 23.594 ± 0.006 Å
• α: 90°
• β: 111.274 ± 0.008°
• γ: 90°
• Cell volume: 2533.5 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1108
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No