Information card for entry 4130671

Structure parameters

• Formula: C56 H65 Li N12 O6
• Calculated formula: C56 H65 Li N12 O6
• SMILES: O=NO[Li]12([O](c3c4c5[n]2c(NC(=[O]1)CCC1(c2[nH]c(C(c6[nH]c(C(c7[nH]c(C(c8[nH]c1cc8)(C)C)cc7)(CCC(=O)Nc1nc(c3ccc4)ccc1)C)cc6)(C)C)cc2)C)ccc5)C)[OH]C.N#CC.N#CC.N#CC
• 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: 13.835 ± 0.0003 Å
• b: 13.911 ± 0.0003 Å
• c: 14.7899 ± 0.0003 Å
• α: 86.6932 ± 0.0019°
• β: 83.3607 ± 0.0019°
• γ: 69.639 ± 0.002°
• Cell volume: 2650.23 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No