Information card for entry 7127965

Structure parameters

• Formula: C79 H63 Cu2 N11 O8
• Calculated formula: C79 H63 Cu2 N11 O8
• SMILES: [Cu]1(OC(=O)c2cccc(c2)/N=C/c2cc(ccc2)/C=N/c2cccc(c2)C(=O)O[Cu](OC(=O)c2cccc(/N=C/c3cc(/C=N/c4cccc(C(=O)O1)c4)ccc3)c2)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.n1ccccc1
• Title of publication: Self-sorting of porous Cu₄L₂L'₂ metal-organic cages composed of isomerisable ligands.
• Authors of publication: Markwell-Heys, Adrian W; Schneider, Matthew L.; Madridejos, Jenica Marie L.; Metha, Gregory F.; Bloch, Witold M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 23
• Pages of publication: 2915 - 2918
• a: 10.994 ± 0.002 Å
• b: 16.101 ± 0.003 Å
• c: 21.413 ± 0.004 Å
• α: 96.75 ± 0.03°
• β: 99.9 ± 0.03°
• γ: 92 ± 0.03°
• Cell volume: 3702.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No