Information card for entry 1513097

Structure parameters

• Formula: C42 H86 N28 O36
• Calculated formula: C42 H42 N28 O14
• SMILES: O=C1N2C3N4C(=O)N5CN6C(=O)N7C8N(C(=O)N(C68)CN1C35)CN1C(=O)N3C5N(C(=O)N(C7)C15)CN1C(=O)N5C6N(C(=O)N(C16)C3)CN1C(=O)N3C6N(C(=O)N(C16)C5)CN1C(=O)N5CN6C(=O)N(C4)C4N(C(=O)N(CN7C(=O)N(C3)C1C57)C64)C2
• 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: 25.3872 ± 0.0006 Å
• b: 13.6881 ± 0.0003 Å
• c: 44.9208 ± 0.0012 Å
• α: 90°
• β: 103.268 ± 0.002°
• γ: 90°
• Cell volume: 15193.4 ± 0.6 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0979
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No