Information card for entry 4130674

Structure parameters

• Formula: C51 H60 Li N9 O8
• Calculated formula: C51 H60 Li N9 O8
• SMILES: C12(c3ccc(C(c4[nH]c(C(c5ccc(C(c6ccc1[nH]6)(C)C)[nH]5)(CCC1Nc5cccc6c7cccc(c8cccc(NC(=O)CC2)n8)c7[O](C)[Li]([n]56)([O]=1)(ON(=O)=O)[OH]C)C)cc4)(C)C)[nH]3)C.CO
• Title of publication: Hemispherand-Strapped Calix[4]pyrrole: An Ion-pair Receptor for the Recognition and Extraction of Lithium Nitrite.
• Authors of publication: He, Qing; Zhang, Zhan; Brewster, James T.; Lynch, Vincent M.; Kim, Sung Kuk; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 31
• Pages of publication: 9779 - 9782
• a: 14.7928 ± 0.0009 Å
• b: 12.3477 ± 0.0007 Å
• c: 27.0073 ± 0.0016 Å
• α: 90°
• β: 98.997 ± 0.002°
• γ: 90°
• Cell volume: 4872.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.1271
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No