Information card for entry 7115047

Structure parameters

• Formula: C80 H120 Li10 N6 O17
• Calculated formula: C72 H104 Li10 N6 O15
• SMILES: [Li]1(Cc2[n]3[Li]4[n]5c([O]67[Li]8([O]9(c3ccc2)[Li]2([O]3%10%11[Li]9([O]9%124[Li]7([O]47%13[Li]%146([n]6c%13cccc6C)[O]82(c2[n]%14c(ccc2)C)[Li]34([n]23c(cccc%113)C[Li](Cc3[n]([Li]%10972)c%12ccc3)([O]2CCCC2)[O]2CCCC2)[O]2CCCC2)[O]2CCCC2)[O]2CCCC2)[O]2CCCC2)[O]2CCCC2)cccc5C1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis and structure of the novel mixed anion‒dianion lithium cage compound [(6-LiCH2Py-2-OLi)4(6-CH3Py-2-OLi)2(THF)9]
• Authors of publication: Liddle, Stephen T.; Clegg, William
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 17
• Pages of publication: 1584
• a: 12.1861 ± 0.0012 Å
• b: 13.412 ± 0.0012 Å
• c: 14.5875 ± 0.0014 Å
• α: 106.156 ± 0.001°
• β: 99.76 ± 0.002°
• γ: 104.451 ± 0.001°
• Cell volume: 2143.1 ± 0.4 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No