Information card for entry 7121353

Structure parameters

• Formula: C36 H50 N2 Na O10 Sc
• Calculated formula: C36 H50 N2 Na O10 Sc
• SMILES: C1C[C@H]2[NH]3C4c5c(O[Sc]673([O](c3c4cccc3)[Na]([OH]C)([OH]C)([OH2])[OH2])Oc3ccccc3C(c3c(cccc3)O6)[NH]7[C@@H]2CC1)cccc5.CO.CO
• Title of publication: A chiral aluminum solvating agent (CASA) for ¹H NMR chiral analysis of alcohols at low temperature.
• Authors of publication: Seo, Min-Seob; Jang, Sumin; Kim, Hyunwoo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 50
• Pages of publication: 6804 - 6807
• a: 16.138 ± 0.005 Å
• b: 16.138 ± 0.005 Å
• c: 11.833 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2668.9 ± 1.4 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No