Information card for entry 4504811

Structure parameters

• Formula: C68 H98 N8 O26
• Calculated formula: C68 H98 N8 O26
• SMILES: C1C[NH2+]Cc2ccc(cc2)C[NH2+]CCN2CC[NH2+]Cc3ccc(cc3)C[NH2+]CCN1CC[NH2+]Cc1ccc(C[NH2+]CC2)cc1.[O-]C(=O)c1ccccc1C(=O)[O-].[O-]C(=O)c1c(C(=O)O)cccc1.O.O.O.O.O.O=C([O-])c1ccccc1C(=O)[O-].O=C([O-])c1c(C(=O)O)cccc1.O.O.O.O.O
• Title of publication: Formation of a Decameric Water Ring in a Cryptand−Phthalic Acid Supramolecular Adduct
• Authors of publication: Li, Yu; Jiang, Long; Feng, Xiao-Long; Lu, Tong-Bu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 1074
• a: 20.952 ± 0.008 Å
• b: 18.617 ± 0.007 Å
• c: 19.2 ± 0.007 Å
• α: 90°
• β: 91.463 ± 0.007°
• γ: 90°
• Cell volume: 7487 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1284
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No