Information card for entry 1555429

Structure parameters

• Formula: C82 H54 N4
• Calculated formula: C82 H54 N4
• SMILES: c1ccccc1C(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)c1n(c2ccccc2)c2c(n1)c1cccc3c4n(c(nc4c4cccc2c4c13)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1ccccc1
• Title of publication: Isomers of Pyrene-Imidazole Compounds: Synthesis and Configuration Effect on Optical Properties.
• Authors of publication: Liu, Yulong; Shan, Tong; Yao, Liang; Bai, Qing; Guo, Yachen; Li, Jinyu; Han, Xiao; Li, Weijun; Wang, Zhiming; Yang, Bing; Lu, Ping; Ma, Yuguang
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 6138 - 6141
• a: 10.1789 ± 0.0004 Å
• b: 11.9937 ± 0.0005 Å
• c: 13.2135 ± 0.0005 Å
• α: 108.6 ± 0.001°
• β: 95.189 ± 0.001°
• γ: 102.354 ± 0.001°
• Cell volume: 1471.38 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No