Information card for entry 1508127

Structure parameters

• Formula: C108 H76 Cu4 N4 O20
• Calculated formula: C108 H76 Cu4 N4 O20
• SMILES: [Cu]1234([Cu]567(OC(=[O]1)c1cccc(c1)C#Cc1cc(cc(c1N)C#Cc1cccc(c1)C1=[O][Cu]89%10([Cu](O1)([O]=C(O8)c1cccc(c1)C#Cc1cc(cc(c1N)C#Cc1cccc(c1)C(O2)=[O]5)C(C)C)(OC(=[O]9)c1cccc(C#Cc2cc(cc(C#Cc5cccc(C(=[O]3)O6)c5)c2N)C(C)C)c1)([O]=C(O%10)c1cccc(c1)C#Cc1cc(cc(c1N)C#Cc1cccc(c1)C(O4)=[O]7)C(C)C)[OH2])[OH2])C(C)C)[OH2])[OH2]
• Title of publication: Bridging-ligand-substitution strategy for the preparation of metal-organic polyhedra.
• Authors of publication: Li, Jian-Rong; Zhou, Hong-Cai
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 893 - 898
• a: 18.0347 ± 0.0012 Å
• b: 31.135 ± 0.002 Å
• c: 27.1691 ± 0.0018 Å
• α: 90°
• β: 105.587 ± 0.001°
• γ: 90°
• Cell volume: 14694.7 ± 1.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1357
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No