Information card for entry 1504083

Structure parameters

• Formula: C36 H52 N8 O8
• Calculated formula: C36 H52 N8 O8
• SMILES: O=C1NCCCN(CCCNC(=O)c2nc(C(=O)NCCCN(CCCNC(=O)c3nc1ccc3)C(=O)OC(C)(C)C)ccc2)C(=O)OC(C)(C)C
• Title of publication: The influence of amine functionalities on anion binding in polyamide-containing macrocycles.
• Authors of publication: Kang, Sung Ok; Day, Victor W.; Bowman-James, Kristin
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3654 - 3657
• a: 14.488 ± 0.002 Å
• b: 18.236 ± 0.003 Å
• c: 28.915 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7639 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No