Information card for entry 4515922

Structure parameters

• Formula: C42 H97 Cl N24 O36
• Calculated formula: C42 H48 Cl N24 O12
• SMILES: [Cl-].C1(=O)N2C3(C4(C)N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C4C7N(CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(C5)C5(C%12(C)N(C(=O)N5CN6C1=O)CN1C%11C%10N(C1=O)CN1C9(C8(C)N(C1=O)CN7C3=O)C)C)C(=O)N4C2)C
• Title of publication: Hexamethylcucurbit[3,3]uril-Based Porous Supramolecular Assemblies and Their Adsorption Properties.
• Authors of publication: Wang, Xin-Xin; Tian, Fei-Yang; Chen, Kai; Zhang, Yun-Qian; Tao, Zhu; Zhu, Qian-Jiang
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 9827 - 9833
• a: 16.4068 ± 0.001 Å
• b: 21.1877 ± 0.0013 Å
• c: 21.5464 ± 0.0014 Å
• α: 94.827 ± 0.001°
• β: 105.616 ± 0.001°
• γ: 110.717 ± 0.001°
• Cell volume: 6612 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2332
• Weighted residual factors for all reflections included in the refinement: 0.2557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No