Information card for entry 4114065

Structure parameters

• Common name: non-covalent capsule
• Formula: C104 H144 N8 O33.5 S4
• Calculated formula: C104 H144 N8 O33.5 S4
• SMILES: O(c1c2cc(cc1Cc1cc(cc(Cc3cc(cc(Cc4cc(cc(C2)c4OCCOCC)C(=[NH2+])NCCC)c3OCCOCC)C(=[NH2+])NCCC)c1OCCOCC)C(=[NH2+])NCCC)C(=[NH2+])NCCC)CCOCC.S(=O)(=O)([O-])c1cc2c(OCCOCC)c(c1)Cc1cc(S(=O)(=O)[O-])cc(Cc3cc(S(=O)(=O)[O-])cc(Cc4cc(S(=O)(=O)[O-])cc(C2)c4OCCOCC)c3OCCOCC)c1OCCOCC.O.O.O.O.O.O
• Title of publication: Guest Encapsulation in a Water-Soluble Molecular Capsule Based on Ionic Interactions
• Authors of publication: Francesca Corbellini; Luigi Di Costanzo; Mercedes Crego-Calama; Silvano Geremia; David N. Reinhoudt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9946 - 9947
• a: 23.594 Å
• b: 21.648 Å
• c: 23.914 Å
• α: 90°
• β: 114.1°
• γ: 90°
• Cell volume: 11149.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.174
• Residual factor for significantly intense reflections: 0.1604
• Weighted residual factors for significantly intense reflections: 0.4451
• Weighted residual factors for all reflections included in the refinement: 0.4557
• Goodness-of-fit parameter for all reflections included in the refinement: 2.008
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No