Information card for entry 2017214

Structure parameters

• Common name: {<i>p-tert</i>-butylcalix[4]arene(OH)~2~(OLi)[OLi(NCMe)~2~]}~2~.8MeCN
• Chemical name: Tetraacetonitrilebis(μ-5,11,17,23-tetra-<i>tert</i>-butyl-26,28-dihydroxy- 25,27-dioxidocalix[4]arene)tetralithium(I) acetonitrile octasolvate
• Formula: C112 H144 Li4 N12 O8
• Calculated formula: C112 H144 Li4 N12 O8
• SMILES: [Li]123[OH]c4c5Cc6c7O[Li]([N]#CC)([N]#CC)[O]2(c2c(Cc4cc(c5)C(C)(C)C)cc(cc2Cc2c([OH]3)c(cc(c2)C(C)(C)C)Cc7cc(c6)C(C)(C)C)C(C)(C)C)[Li]23[OH]c4c5Cc6c7O[Li]([N]#CC)([N]#CC)[O]12c1c(Cc4cc(c5)C(C)(C)C)cc(cc1Cc1c([OH]3)c(cc(c1)C(C)(C)C)Cc7cc(c6)C(C)(C)C)C(C)(C)C.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Two related lithium calixarene complexes, [<i>p-tert</i>-butylcalix[4]arene(OMe)(OH)~2~(OLi)]~2~·4MeCN and {<i>p-tert</i>-butylcalix[4]arene(OH)~2~(OLi)[OLi(NCMe)~2~]}~2~·8MeCN, determined using synchrotron radiation
• Authors of publication: Lee, Darren S.; Elsegood, Mark R. J.; Redshaw, Carl; Zhan, Shuzhong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: m291 - m295
• a: 12.819 ± 0.0012 Å
• b: 13.5649 ± 0.0013 Å
• c: 18.223 ± 0.003 Å
• α: 106.035 ± 0.002°
• β: 94.097 ± 0.002°
• γ: 115.286 ± 0.002°
• Cell volume: 2687.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1211
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.8466 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes