Information card for entry 7117523

Structure parameters

• Chemical name: C6BPCA-CB6-NO3
• Formula: C54 H52 N28 O22
• Calculated formula: C54 H52 N28 O22
• SMILES: O=C1N2C3C4N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C%13C%14N(CN%15C(=O)N(C2)C2C%15N(C(=O)N2CN3C5=O)CN%14C%12=O)C(=O)N%13CN2C(=O)N(C%10C%112)CN2C9C8N(C2=O)CN2C7C6N(C2=O)CN14.N(=O)(=O)[O-].O=C(O)c1cc[n+](cc1)CCCCCC[n+]1ccc(cc1)C(=O)O.N(=O)(=O)[O-]
• Title of publication: Supramolecular inclusion-based molecular integral rigidity: a feasible strategy for controlling the structural connectivity of uranyl polyrotaxane networks
• Authors of publication: Lei Mei; Lin Wang; Li-yong Yuan; Shu-wen An; Yu-liang Zhao; Zhi-fang Chai; Peter C. Burns; Wei-qun Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11990
• a: 12.5869 ± 0.0004 Å
• b: 16.1378 ± 0.0008 Å
• c: 17.8631 ± 0.0007 Å
• α: 87.78 ± 0.004°
• β: 89.749 ± 0.003°
• γ: 67.888 ± 0.004°
• Cell volume: 3358.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2878
• Residual factor for significantly intense reflections: 0.2422
• Weighted residual factors for significantly intense reflections: 0.5971
• Weighted residual factors for all reflections included in the refinement: 0.6357
• Goodness-of-fit parameter for all reflections included in the refinement: 2.24
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No