Information card for entry 4349037

Structure parameters

• Formula: C52 H40 Cu F6 N4 O4 P
• Calculated formula: C52 H40 Cu F6 N4 O4 P
• SMILES: [Cu]12([n]3c(COc4ccccc4)ccc4c3c3[n]1c(ccc3cc4)COc1ccccc1)[n]1c(COc3ccccc3)ccc3c1c1[n]2c(ccc1cc3)COc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Discoveries from a phenanthroline-based dynamic combinatorial library: catenane from a copper(i) or copper(ii) template?
• Authors of publication: Tong, King-Lung; Yee, Chi-Chung; Tse, Yuen Cheong; Au-Yeung, Ho Yu
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 348
• a: 12.8662 ± 0.0004 Å
• b: 12.9465 ± 0.0004 Å
• c: 15.7376 ± 0.0005 Å
• α: 107.789 ± 0.001°
• β: 98.435 ± 0.001°
• γ: 110.087 ± 0.001°
• Cell volume: 2249.57 ± 0.13 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No