Information card for entry 7119504

Structure parameters

• Formula: C44 H52 Al2 Li2 N4 O2
• Calculated formula: C44 H52 Al2 Li2 N4 O2
• SMILES: [Al]12([O]3([Li]4([n]5c1cccc5C)[O]1([Al](CC)(c5[n]([Li]31[n]1c2cccc1C)c(ccc5)C)c1[n]4c(ccc1)C)[C@@H](c1ccccc1)C)[C@H](c1ccccc1)C)CC
• Title of publication: A non-chiral lithium aluminate reagent for the determination of enantiomeric excess of chiral alcohols.
• Authors of publication: García-Rodríguez, Raúl; Hanf, Schirin; Bond, Andrew D.; Wright, Dominic S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 1225 - 1228
• a: 10.9319 ± 0.0002 Å
• b: 12.8579 ± 0.0002 Å
• c: 15.7558 ± 0.0003 Å
• α: 90°
• β: 110.243 ± 0.001°
• γ: 90°
• Cell volume: 2077.86 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No