Information card for entry 4127502

Structure parameters

• Formula: C90 H120 O12
• Calculated formula: C90 H120 O12
• SMILES: O1Cc2c3c(c(COCc4c(c5COCc6c(OCCCC)ccc7c(COCc8c(c(C1)c(CC)c(COCc1c9c(ccc1OCCCC)c(c(OCCCC)cc9)COCc(c4CC)c5CC)c8CC)CC)c(OCCCC)ccc67)CC)c(OCCCC)cc3)ccc2OCCCC
• Title of publication: Naphthocage: A Flexible yet Extremely Strong Binder for Singly Charged Organic Cations.
• Authors of publication: Jia, Fei; Hupatz, Henrik; Yang, Liu-Pan; Schröder, Hendrik V; Li, Dong-Hao; Xin, Shan; Lentz, Dieter; Witte, Felix; Xie, Xiaojiang; Paulus, Beate; Schalley, Christoph A.; Jiang, Wei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 10
• Pages of publication: 4468 - 4473
• a: 13.714 ± 0.0005 Å
• b: 21.0582 ± 0.0007 Å
• c: 27.161 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7843.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.2011
• Residual factor for significantly intense reflections: 0.1852
• Weighted residual factors for significantly intense reflections: 0.3843
• Weighted residual factors for all reflections included in the refinement: 0.3918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No