Information card for entry 1504081

Structure parameters

• Formula: C35.32 H62.76 N8 O14.77 P
• Calculated formula: C35.319 H62.76 N8 O14.773 P
• SMILES: O=C1NCCC[NH+](CCCNC(=O)c2nc(C(=O)NCCC[NH+](CCCNC(=O)c3nc1ccc3)C)ccc2)C.P(=O)(O)([O-])[O-].O.O.O.OC.OC.O(C(=O)C)CC
• 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: 10.4079 ± 0.0011 Å
• b: 20.877 ± 0.002 Å
• c: 20.852 ± 0.002 Å
• α: 90°
• β: 102.5 ± 0.002°
• γ: 90°
• Cell volume: 4423.4 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No