Information card for entry 1507039

Structure parameters

• Formula: C42 H42 N6 O6
• Calculated formula: C42 H42 N6 O6
• SMILES: c12c3c(ccc1)c(cc(n3)C(=O)Nc1cccc3c1nc(cc3OCC(C)C)C(=O)Nc1cccc3c1nc(cc3OCC(C)C)C(=O)N2)OCC(C)C
• Title of publication: Strained aromatic oligoamide macrocycles as new molecular clips.
• Authors of publication: Jiang, Hua; Léger, Jean-Michel; Guionneau, Philippe; Huc, Ivan
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 2985 - 2988
• a: 9.62 ± 0.002 Å
• b: 13.402 ± 0.002 Å
• c: 15.351 ± 0.003 Å
• α: 106.18 ± 0.02°
• β: 96.31 ± 0.02°
• γ: 98.8 ± 0.02°
• Cell volume: 1854 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No