Information card for entry 4130673

Structure parameters

• Formula: C54 H69 Cl Li N9 O7
• Calculated formula: C54 H69 Cl Li N9 O7
• SMILES: [O]1=C2Nc3[n](c(ccc3)c3cccc(c3OC)c3nc(NC(=O)CCC4(c5[nH]c(cc5)C(c5[nH]c(C(c6[nH]c(C(c7[nH]c4cc7)(C)C)cc6)(CC2)C)cc5)(C)C)C)ccc3)[Li]1([OH]C)[OH2].OC.OC.N#CC.[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: 10.8528 ± 0.0002 Å
• b: 13.6605 ± 0.0003 Å
• c: 18.1919 ± 0.0003 Å
• α: 85.4609 ± 0.0014°
• β: 88.1007 ± 0.0015°
• γ: 89.6809 ± 0.0017°
• Cell volume: 2687.09 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 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: 0.0427
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No