Information card for entry 4129685

Structure parameters

• Formula: C40 H42 Al N3 O4
• Calculated formula: C40 H42 Al N3 O4
• SMILES: [Al]12345Oc6c(C([NH]5[C@H]5[C@H]([NH]4C(c4ccccc4O2)c2ccccc2O3)CCCC5)c2ccccc2O1)cccc6.[NH3+][C@@H](C)c1ccccc1
• Title of publication: (1)H NMR chiral analysis of charged molecules via ion pairing with aluminum complexes.
• Authors of publication: Seo, Min-Seob; Kim, Hyunwoo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 44
• Pages of publication: 14190 - 14195
• a: 8.582 ± 0.003 Å
• b: 15.89 ± 0.006 Å
• c: 28.65 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3907 ± 2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No