Information card for entry 1504113

Structure parameters

• Common name: 7Na(CB5-CH2-CB5)2(SO4)2(TFA)3*27H2O
• Chemical name: 7Na(CB5-CH2-CB5)2(SO4)2(TFA)3*27H2O,Z=4
• Formula: C120 H174.15 F9 N80 Na7 O81.07 S2
• Calculated formula: C114 H120 N80 Na7 O53.55
• SMILES: C(N1C2NC(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)NC2NC1=O)N1C2NC(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)NC2NC1=O.C(N1C2NC(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)NC2NC1=O)N1C2NC(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)NC2NC1=O.[Na+].O.[Na+].O.O.O.[Na+].O.O.O.[Na+].O.O.[Na+].O.[Na+].O.O.[Na+].O.O.O.O.O.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: 23.465 ± 0.001 Å
• b: 30.5747 ± 0.0013 Å
• c: 31.8174 ± 0.0013 Å
• α: 108.231 ± 0.0005°
• β: 99.079 ± 0.0006°
• γ: 110.589 ± 0.0005°
• Cell volume: 19353.8 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.115
• 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