Information card for entry 1534397

Structure parameters

• Formula: C30 H25 Cl3 N2 S2
• Calculated formula: C30 H25 Cl3 N2 S2
• SMILES: ClC(Cl)Cl.s1c(C)c(c2[nH]c(nc2c2c(sc(c2)C)C)c2c3ccccc3cc3ccccc23)cc1C
• 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: 13.8888 ± 0.001 Å
• b: 13.8888 ± 0.001 Å
• c: 25.754 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4302.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1637
• 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