Information card for entry 4336103

Structure parameters

• Formula: C48 H40 Cu2 I6 N4
• Calculated formula: C48 H40 Cu2 I6 N4
• SMILES: c1[n+]2Cc3ccc(cc3)c3ccc(cc3)C[n+]3ccc(c4cc[n+](cc4)Cc4ccc(cc4)c4ccc(cc4)C[n+]4ccc(c(c1)cc2)cc4)cc3.I[Cu]1[I][Cu](I)[I]1.[I-].[I-]
• Title of publication: Hybrid Inorganic-Organic Polyrotaxane, Pseudorotaxane, and Sandwich
• Authors of publication: Li Yu; Mian Li; Xiao-Ping Zhou; Dan Li
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10232 - 10234
• a: 10.7853 ± 0.0003 Å
• b: 12.7446 ± 0.0005 Å
• c: 18.3024 ± 0.0007 Å
• α: 90°
• β: 99.328 ± 0.003°
• γ: 90°
• Cell volume: 2482.48 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1164
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No