Information card for entry 7152429

Structure parameters

• Formula: C47 H63 N5 O3
• Calculated formula: C47 H63 N5 O3
• SMILES: O1Cc2ccc(cc2)CNCCN2CCNCc3ccc(cc3)COCc3c(CC)c(c(CC)c(C1)c3CC)COCc1ccc(cc1)CNCC2.N#CC
• Title of publication: A polyoxapolyaza macrobicyclic receptor for the recognition of zwitterions.
• Authors of publication: Mateus, Pedro; Delgado, Rita; Brandão, Paula; Félix, Vítor
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 29
• Pages of publication: 5529 - 5532
• a: 11.9682 ± 0.0003 Å
• b: 13.505 ± 0.0003 Å
• c: 14.0716 ± 0.0004 Å
• α: 91.862 ± 0.001°
• β: 92.106 ± 0.001°
• γ: 111.135 ± 0.001°
• Cell volume: 2117.42 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No