Information card for entry 7223936

Structure parameters

• Common name: COMPOUND 6
• Formula: C52 H56 N6 O9
• Calculated formula: C52 H56 N6 O9
• SMILES: c12cccc3C(=O)c4cccc(c4C(=O)c13)OCC(=O)NCCN(CCNC(=O)CO2)CCN1C(=O)c2ccccc2C21c1c(cc(cc1)N(CC)CC)Oc1c2ccc(c1)N(CC)CC.O
• Title of publication: A New Detection Mechanism involving Keto-Enol Tautomerization: Selective Fluorescence Detection of Al(III) by Dehydration of Secondary Alcohols in Mixed DMSO/Aqueous Media
• Authors of publication: Alaparthi, Madhubabu; Mariappan, Kadarkaraisamy; Dufek, Eric John; Hoffman, Mariah; Sykes, Andrew
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.6503 ± 0.0006 Å
• b: 26.3127 ± 0.0013 Å
• c: 14.6567 ± 0.0007 Å
• α: 90°
• β: 96.091 ± 0.001°
• γ: 90°
• Cell volume: 4467.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1196
• 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