Information card for entry 1534398

Structure parameters

• Formula: C31 H32 N2 O2 S2
• Calculated formula: C31 H32 N2 O2 S2
• SMILES: s1c(C)c(c2[nH]c(nc2c2c(sc(c2)C)C)c2c3ccccc3cc3ccccc23)cc1C.OC.OC
• 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: 22.178 ± 0.006 Å
• b: 7.454 ± 0.002 Å
• c: 18.052 ± 0.005 Å
• α: 90°
• β: 104.184 ± 0.005°
• γ: 90°
• Cell volume: 2893.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1235
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No