Information card for entry 1515622

Structure parameters

• Formula: C114 H178 N28 O22
• Calculated formula: C114 H178 N28 O22
• SMILES: O=C1NCCN2CCNC(=O)c3nc(C(=O)NCCN(CCNC(=O)c4nc1ccc4)CCNC(=O)c1nc(C(=O)NCCN4CCNC(=O)c5nc(ccc5)C(=O)NCCN(CCNC(=O)c5nc(ccc5)C(=O)NCC4)CCNC(=O)c4nc(C(=O)NCC2)ccc4)ccc1)ccc3.O=C([O-])c1ccc(C(=O)[O-])cc1.O.O.O.O.O.O.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.N#CC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.N#CC
• Title of publication: Tunable, shape-shifting capsule for dicarboxylates
• Authors of publication: Wang, Qi-Qiang; Day, Victor W.; Bowman-James, Kristin
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1735
• a: 13.477 ± 0.004 Å
• b: 15.019 ± 0.004 Å
• c: 17.319 ± 0.005 Å
• α: 98.171 ± 0.005°
• β: 109.671 ± 0.004°
• γ: 102.737 ± 0.005°
• Cell volume: 3129.2 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No