Information card for entry 1513100

Structure parameters

• Formula: C54 H113 Cl2 N35 O43
• Calculated formula: C54 H55 Cl2 N35 O39
• SMILES: c1(c2ccccc2)c(N)nc2c(c([nH+]c([nH+]2)N)N)n1.O.O.O.O.C1(=O)N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN1C1C2N2C(=O)N1CN1C%14C%13N(C1=O)CN1C%12C%11N(C1=O)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C6C5N(C1=O)CN1C4C3N(C1=O)C2.[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: The Delivery of Triamterene by Cucurbit[7]uril: Synthesis, Structures and Pharmacokinetics Study.
• Authors of publication: Ma, Wen-Juan; Chen, Jia-Mei; Jiang, Long; Yao, Jia; Lu, Tong-Bu
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2013
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 4698 - 4705
• a: 40.8323 ± 0.0004 Å
• b: 40.8323 ± 0.0004 Å
• c: 23.3137 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 38870.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1686
• Residual factor for significantly intense reflections: 0.1354
• Weighted residual factors for significantly intense reflections: 0.2449
• Weighted residual factors for all reflections included in the refinement: 0.2592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No