Information card for entry 1504080

Structure parameters

• Formula: C32 H60 N8 O13 S
• Calculated formula: C32 H58 N8 O13 S
• SMILES: O=C1NCCC[NH+](CCCNC(=O)c2nc(C(=O)NCCC[NH+](CCCNC(=O)c3nc1ccc3)C)ccc2)C.S(=O)(=O)([O-])[O-].O.O.O.OCC.OCC
• 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: 10.753 ± 0.001 Å
• b: 20.1934 ± 0.0019 Å
• c: 17.5334 ± 0.0017 Å
• α: 90°
• β: 99.367 ± 0.002°
• γ: 90°
• Cell volume: 3756.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0908
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.2334
• Weighted residual factors for all reflections included in the refinement: 0.2465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No