Information card for entry 4349038

Structure parameters

• Formula: C16 H16 Cl2 Cu N2 O2
• Calculated formula: C16 H16 Cl2 Cu N2 O2
• SMILES: [Cu]12(Cl)(Cl)[O](Cc3[n]1c1c(cc3)ccc3ccc([n]2c13)COC)C
• 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: 8.4793 ± 0.0003 Å
• b: 8.9464 ± 0.0003 Å
• c: 11.1491 ± 0.0004 Å
• α: 89.797 ± 0.001°
• β: 85.558 ± 0.001°
• γ: 74.37 ± 0.001°
• Cell volume: 811.91 ± 0.05 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No