Information card for entry 4021623

Structure parameters

• Formula: C32 H43 N5 O4
• Calculated formula: C32 H43 N5 O4
• SMILES: c1(c(c(c(c(c1C)CNc1cccc(C)n1)C)CNc1cccc(C)n1)C)CN(CC(=O)OCC)CC(=O)OCC
• Title of publication: Carboxylate-Based Receptors for the Recognition of Carbohydrates in Organic and Aqueous Media
• Authors of publication: Monika Mazik; Hüseyin Cavga
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2957 - 2963
• a: 11.6786 ± 0.0014 Å
• b: 24.579 ± 0.003 Å
• c: 10.7047 ± 0.0012 Å
• α: 90°
• β: 95.713 ± 0.005°
• γ: 90°
• Cell volume: 3057.5 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0998
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No