Information card for entry 4037024

Structure parameters

• Formula: C42 H54 N20 O10
• Calculated formula: C42 H54 N20 O10
• SMILES: O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C1C6(C)C)CN1C5N(C3)C(=O)N3C(N(C1=O)CN1C6N(C3)C(=O)N3C(N(C1=O)CN1C7N(C3)C(=O)N(C(N(C1=O)C4)C7(C)C)C2)C6(C)C)C5(C)C
• Title of publication: A Cucurbituril Derivative That Exhibits Cation-Modulated Self-Assembly.
• Authors of publication: Ustrnul, Lukas; Babiak, Michal; Kulhanek, Petr; Sindelar, Vladimir
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 14
• Pages of publication: 6075 - 6080
• a: 12.8019 ± 0.0003 Å
• b: 18.7511 ± 0.0005 Å
• c: 26.0731 ± 0.0006 Å
• α: 85.372 ± 0.002°
• β: 79.229 ± 0.002°
• γ: 89.774 ± 0.002°
• Cell volume: 6128.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No