Information card for entry 1557506

Structure parameters

• Formula: C140 H104 Cu4 N8 O20
• Calculated formula: C140 H104 Cu4 N8 O20
• SMILES: [Cu]1234([Cu]567([O]=C(c8cccc(c8)C#Cc8cc(cc(c8)/C=N/c8ccccc8C)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%12ccccc%12C)C#Cc%12cccc(c%12)C(=[O]3)O6)O9)(OC(c3cccc(c3)C#Cc3cc(cc(c3)/C=N/c3ccccc3C)C#Cc3cccc(c3)C(O4)=[O]7)=[O]%10)([O]=CN(C)C)(O8)[O]=C(O%11)c3cccc(C#Cc4cc(C#Cc6cccc(C(O5)=[O]2)c6)cc(c4)/C=N/c2ccccc2C)c3)[O]=CN(C)C)O1)[O]=CN(C)C)[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: 14.987 ± 0.003 Å
• b: 16.858 ± 0.003 Å
• c: 17.478 ± 0.004 Å
• α: 116.53 ± 0.03°
• β: 107.31 ± 0.03°
• γ: 93.21 ± 0.03°
• Cell volume: 3679 ± 2 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: 0.0511
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No