Information card for entry 1515621

Structure parameters

• Formula: C75 H86 N22 O23
• Calculated formula: C75 H86 N22 O23
• SMILES: OCC.OCC.OCC.OCC.O=C1NCCN2CCNC(=O)c3cccc(n3)C(=O)NCCN(CCNC(=O)c3nc(C(=O)NCC2)ccc3)CCNC(=O)c2cccc(n2)C(=O)NCCN2CCNC(=O)c3nc(C(=O)NCCN(CCNC(=O)c4nc1ccc4)CCNC(=O)c1cccc(n1)C(=O)NCC2)ccc3.OCC.O.O.O.O.O.O
• 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: 34.486 ± 0.003 Å
• b: 11.34 ± 0.0009 Å
• c: 24.7183 ± 0.0019 Å
• α: 90°
• β: 117.519 ± 0.002°
• γ: 90°
• Cell volume: 8572.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2192
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No