Information card for entry 1557512

Structure parameters

• Formula: C168 H124 Cu4 N12 O20
• Calculated formula: C168 H124 Cu4 N12 O20
• SMILES: [Cu]1234([Cu]567([O]=CN(C)C)[O]=C(c8cccc(c8)C#Cc8cc(cc(c8)C#Cc8cccc(c8)C8=[O][Cu]9%10%11([Cu]([O]=C(c%12cccc(c%12)C#Cc%12cc(cc(c%12)/C=N/c%12ccc%13n(c%14c(c%13c%12)cccc%14)CC)C#Cc%12cccc(c%12)C(O6)=[O]3)O9)(OC(c3cccc(c3)C#Cc3cc(cc(c3)/C=N/c3ccc6n(c9c(c6c3)cccc9)CC)C#Cc3cccc(c3)C(=[O]7)O4)=[O]%10)([O]=CN(C)C)(O8)[O]=C(O%11)c3cccc(C#Cc4cc(C#Cc6cccc(C(=[O]2)O5)c6)cc(c4)/C=N/c2ccc4n(c5c(c4c2)cccc5)CC)c3)[O]=CN(C)C)/C=N/c2ccc3n(c4c(c3c2)cccc4)CC)O1)[O]=CN(C)C
• Title of publication: On/off porosity switching and post-assembly modifications of Cu4L4 metal‒organic polyhedra
• Authors of publication: Bloch, Witold M.; Babarao, Ravichandar; Schneider, Matthew L.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 3664 - 3671
• a: 20.979 ± 0.004 Å
• b: 21.168 ± 0.004 Å
• c: 23.76 ± 0.005 Å
• α: 90°
• β: 108.37 ± 0.03°
• γ: 90°
• Cell volume: 10014 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1807
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.3456
• Weighted residual factors for all reflections included in the refinement: 0.3929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No