Information card for entry 2017213

Structure parameters

• Common name: [<i>p-tert</i>-butylcalix[4]arene(OMe)(OH)~2~(OLi)]~2~.4MeCN
• Chemical name: bis(μ-5,11,17,23-tetra-<i>tert</i>-butyl-26,28-dihydroxy-25-methoxy-27- oxidocalix[4]arene)dilithium(I) acetonitrile tetrasolvate
• Formula: C98 H126 Li2 N4 O8
• Calculated formula: C98 H126 Li2 N4 O8
• 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: 12.8368 ± 0.0011 Å
• b: 17.8044 ± 0.0015 Å
• c: 19.6735 ± 0.0016 Å
• α: 90°
• β: 90.2746 ± 0.0012°
• γ: 90°
• Cell volume: 4496.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.6911 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes