Information card for entry 7006883

Structure parameters

• Common name: lithium 2,6-di-t-butyl-4-methoxyphenoxide pyridine
• Formula: C50 H66 Li2 N4 O4
• Calculated formula: C50 H66 Li2 N4 O4
• SMILES: n1ccccc1.[Li]1([n]2ccccc2)[O](c2c(cc(cc2C(C)(C)C)OC)C(C)(C)C)[Li]([n]2ccccc2)[O]1c1c(cc(cc1C(C)(C)C)OC)C(C)(C)C.n1ccccc1
• 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: 10.0509 ± 0.0004 Å
• b: 10.4419 ± 0.0004 Å
• c: 12.9636 ± 0.0005 Å
• α: 79.264 ± 0.001°
• β: 70.309 ± 0.001°
• γ: 63.079 ± 0.001°
• Cell volume: 1141.24 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No