Information card for entry 1534400

Structure parameters

• Formula: C64 H62 N6 O2 S4
• Calculated formula: C64 H62 N6 O2 S4
• SMILES: s1c(C)c(c2[nH]c(nc2c2c(sc(c2)C)C)C23c4ccccc4C(c4ccccc24)C2(c4ccccc4C3c3ccccc23)c2nc(c([nH]2)c2c(sc(c2)C)C)c2c(sc(c2)C)C)cc1C.O=CN(C)C.O=CN(C)C
• 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: 18.22 ± 0.005 Å
• b: 12.964 ± 0.004 Å
• c: 24.265 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5731 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1672
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No