Information card for entry 7006880

Structure parameters

• Common name: lithium 4-methoxyphenoxide pyridine
• Formula: C48 H48 Li4 N4 O8
• Calculated formula: C48 H48 Li4 N4 O8
• SMILES: [Li]12([O]3(c4ccc(OC)cc4)[Li]4([O]1(c1ccc(OC)cc1)[Li]1([O]2(c2ccc(OC)cc2)[Li]3([O]41c1ccc(OC)cc1)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1
• Title of publication: 4-Methoxy- and 4-cyano-substituted lithium aryloxides: electronic effects of substituents on aggregation.
• Authors of publication: MacDougall, Dugald J.; Noll, Bruce C.; Kennedy, Alan R.; Henderson, Kenneth W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 15
• Pages of publication: 1875 - 1884
• a: 17.0224 ± 0.0004 Å
• b: 17.0224 ± 0.0004 Å
• c: 15.5545 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4507.1 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No