Information card for entry 4130670

Structure parameters

• Formula: C54 H69 Cl Li N9 O7
• Calculated formula: C54 H69 Cl Li N9 O7
• SMILES: c12C(c3[nH]c(C4(c5ccc(C(c6ccc([nH]6)C(c(cc1)[nH]2)(C)CCC1Nc2cccc(c6cccc(c6OC)c6cccc(n6)NC(=O)CC4)[n]2[Li]([O]=1)([OH]C)[OH2])(C)C)[nH]5)C)cc3)(C)C.CO.CO.C(#N)C.[Cl-]
• 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: 10.85 ± 0.005 Å
• b: 13.688 ± 0.006 Å
• c: 18.213 ± 0.008 Å
• α: 85.376 ± 0.011°
• β: 88.134 ± 0.014°
• γ: 89.723 ± 0.011°
• Cell volume: 2695 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1971
• Residual factor for significantly intense reflections: 0.1309
• Weighted residual factors for significantly intense reflections: 0.2608
• Weighted residual factors for all reflections included in the refinement: 0.3001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No