Information card for entry 1534399

Structure parameters

• Formula: C32 H31 F3 N2 O4 S2
• Calculated formula: C32 H31 F3 N2 O4 S2
• SMILES: s1c(C)c(c2[nH+]c([nH]c2c2cc(sc2C)C)c2c3ccccc3cc3c2cccc3)cc1C.FC(F)(F)C(=O)[O-].OC.O
• Title of publication: 2-(Anthracenyl)-4,5-bis(2,5-dimethyl(3-thienyl))-1H-imidazole: regulatable stacking structures, reversible grinding- and heating-induced emission switching, and solid-state photodimerization behavior
• Authors of publication: Chen, Jun-Feng; Gong, Dan-Ping; Wen, Jing; Ma, Haibo; Cao, Deng-Ke
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 451
• a: 20.1561 ± 0.0015 Å
• b: 9.0577 ± 0.0007 Å
• c: 17.1173 ± 0.0013 Å
• α: 90°
• β: 93.287 ± 0.001°
• γ: 90°
• Cell volume: 3119.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No