Information card for entry 1504112

Structure parameters

• Common name: Na3.33(C57H60N40O20)(TFA)3.33(TFAH)4.67(H2O)20.5
• Chemical name: Na3.33(C57H60N40O20)(TFA)3.33(TFAH)4.67(H2O)20.5
• Formula: C73 H105.74 F24 N40 Na3.33 O56.53
• Calculated formula: C57 H60 N40 Na3.337 O20
• SMILES: [Na+].[Na+].[Na+].[Na+].C(N1[C@H]2NC(=O)N3[C@H]2N(C1=O)CN1[C@H]2N(C3)C(=O)N3[C@H]2N(C1=O)CN1[C@H]2N(C3)C(=O)N3[C@H]2N(C1=O)CN1[C@H]2N(C3)C(=O)N3[C@H]2N(C1=O)CN1[C@H]2N(C3)C(=O)N[C@H]2NC1=O)N1[C@H]2NC(=O)N3[C@H]2N(C1=O)CN1[C@H]2N(C3)C(=O)N3[C@H]2N(C1=O)CN1[C@H]2N(C3)C(=O)N3[C@H]2N(C1=O)CN1[C@H]2N(C3)C(=O)N3[C@H]2N(C1=O)CN1[C@H]2N(C3)C(=O)N[C@H]2NC1=O
• Title of publication: Metal-ion-induced folding and dimerization of a glycoluril decamer in water.
• Authors of publication: Huang, Wei-Hao; Zavalij, Peter Y.; Isaacs, Lyle
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 3918 - 3921
• a: 51.867 ± 0.002 Å
• b: 16.796 ± 0.0007 Å
• c: 36.2025 ± 0.0015 Å
• α: 90°
• β: 124.185 ± 0.001°
• γ: 90°
• Cell volume: 26089.2 ± 1.9 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• 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: 0.1265
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No