Information card for entry 1506009

Structure parameters

• Formula: C28 H46 N10 O6
• Calculated formula: C28 H46 N10 O6
• SMILES: O=C1NCCNCCNCCNC(=O)c2nc(C(=O)NCCNCCNCCNC(=O)c3nc1ccc3)ccc2.OC.OC
• Title of publication: Anion binding to monotopic and ditopic macrocyclic amides.
• Authors of publication: Korendovych, Ivan V.; Cho, Mimi; Butler, Phillip L.; Staples, Richard J.; Rybak-Akimova, Elena V
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3171 - 3174
• a: 9.1721 ± 0.0007 Å
• b: 9.4004 ± 0.0007 Å
• c: 10.7902 ± 0.0008 Å
• α: 102.07 ± 0.001°
• β: 115.017 ± 0.001°
• γ: 92.109 ± 0.001°
• Cell volume: 816.15 ± 0.11 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No