Information card for entry 7110230

Structure parameters

• Formula: C156 H168 Cu4 N16 O32
• Calculated formula: C124 H96 Cu4 N8 O24
• SMILES: C12c3cccc(c3)c3ccc4c(c3)c(=O)c3cc(c5cc(ccc5)C5=[O][Cu]678(OC9=[O][Cu]%108(O5)([O]=C(c5cccc(c5)c5ccc8[nH]c%11c(c(=O)c8c5)cc(cc%11)c5cccc(c5)C5=[O][Cu]8%11(O1)([O]=C(O[Cu]8(O2)([O]=C(N(C)C)C)(O5)[O]=C(O%11)c1cccc(c1)c1ccc2[nH]c5c(c(=O)c2c1)cc(cc5)c1cccc(c1)C(=[O]7)O%10)c1cccc(c2ccc5[nH]c7c(cc(c8cc9ccc8)cc7)c(=O)c5c2)c1)[O]=C(N(C)C)C)O6)[O]=C(N(C)C)C)[O]=C(N(C)C)C)ccc3[nH]4
• Title of publication: Unusual preservation of polyhedral molecular building units in a metal-organic framework with evident desymmetrization in ligand design
• Authors of publication: Yabo Xie; Hui Yang; Zhiyong U. Wang; Yangyang Liu; Hong-Cai Zhou; Jian-Rong Li
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 563
• a: 16.1715 ± 0.0016 Å
• b: 16.307 ± 0.0016 Å
• c: 17.978 ± 0.0018 Å
• α: 79.131 ± 0.001°
• β: 71.732 ± 0.001°
• γ: 86.363 ± 0.001°
• Cell volume: 4421.2 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No