Information card for entry 1555505

Structure parameters

• Formula: C164 H260 N4 O75 S3
• Calculated formula: C164 H260 N4 O75 S3
• SMILES: [C@H]12[C@@H]([C@H]([C@@H]([C@H](O2)COC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](COC)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](COC)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](COC)O2)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](COC)O2)O[C@@H]2[C@@H]([C@H]([C@H](O1)[C@@H](COC)O2)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC.O(C)C[C@@H]1[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COC)O[C@H]4[C@H](OC)[C@@H](OC)[C@H](O[C@@H]4COC)O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](O2)O[C@@H]5COC)OC)OC)[C@H](OC)[C@H]4OC)COC)OC)OC)O[C@@H]3COC)OC)OC)O1)OC)OC.CS(=O)C.COc1c(c(cc(C(=O)NCCNC(=O)COCC#Cc2c3ccc4ccc(c5ccc(cc2)c3c45)C#CCOCC(=O)NCCNC(=O)c2cc(c(c(c2)OC)OC)OC)c1)OC)OC.S(=O)(C)C.S(=O)(C)C
• Title of publication: Cyclodextrin-Isolated Alkynylpyrenes as UV-Stable and Blue-Light-Emitting Molecules Even in Condensed States.
• Authors of publication: Inouye, Masahiko; Yoshizawa, Atsushi; Shibata, Mari; Yonenaga, Yuki; Fujimoto, Kazuhisa; Sakata, Takuma; Matsumoto, Shinya; Shiro, Motoo
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 1960 - 1963
• a: 18.0825 ± 0.0003 Å
• b: 18.5554 ± 0.0003 Å
• c: 56.7015 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19024.9 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2617
• Weighted residual factors for all reflections included in the refinement: 0.2703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No