Information card for entry 4126148

Structure parameters

• Formula: C84 H87 N9
• Calculated formula: C84 H87 N9
• SMILES: c12c(c(c(=C(c3c(c(c([nH]3)c3nc(c4c(c(c(=C(c5c(c(c([nH]5)c5nc(c6c(c(c(=C(c7c(c(c([nH]7)c7nc2ccc7)CC)CC)c2ccccc2)n6)CC)CC)ccc5)CC)CC)c2ccccc2)n4)CC)CC)ccc3)CC)CC)c2ccccc2)n1)CC)CC
• Title of publication: Expanded Rosarin: A Versatile Fullerene (C60) Receptor.
• Authors of publication: Ke, Xian-Sheng; Kim, Taeyeon; Brewster, 2nd, James T; Lynch, Vincent M.; Kim, Dongho; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 13
• Pages of publication: 4627 - 4630
• a: 33.1271 ± 0.0007 Å
• b: 33.1271 ± 0.0007 Å
• c: 10.8586 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10319.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No