Information card for entry 4121102

Structure parameters

• Formula: C66 H98 Li6 N8
• Calculated formula: C66 H98 Li6 N8
• SMILES: [N]12(CCCCC1)C[C@H](c1ccccc1)[N]13CCC[N]4([C@H](C[N]5(CCCCC5)[Li]4C4(CCC)[Li]1C1(CCC)[Li]5[N]6(CCCCC6)C[C@H](c6ccccc6)[N]65CCC[N]5([Li]41)[Li]6[N]1(CCCCC1)C[C@@H]5c1ccccc1)c1ccccc1)[Li]23
• Title of publication: Enediolate-Dilithium Amide Mixed Aggregates in the Enantioselective Alkylation of Arylacetic Acids: Structural Studies and a Stereochemical Model
• Authors of publication: Yun Ma; Craig E. Stivala; Ashley M. Wright; Trevor Hayton; Jun Liang; Ivan Keresztes; Emil Lobkovsky; David B. Collum; Armen Zakarian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16853 - 16864
• a: 15.4882 ± 0.0008 Å
• b: 19.7919 ± 0.0011 Å
• c: 24.4546 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7496.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No