Information card for entry 7201074

Structure parameters

• Formula: C62 H72 Cu2 N4 O16
• Calculated formula: C62 H72 Cu2 N4 O16
• SMILES: [Cu]1234([O]=C5O[Cu]61([O]=C(c1ccccc1OCc1c(cc(c(c1C)COc1ccccc1C(=[O]4)O6)C)C)O3)([O]=C(c1ccccc1OCc1c(cc(c(COc3ccccc53)c1C)C)C)O2)[O]=CN(C)C)[O]=CN(C)C.CN(C)C=O.C(=O)N(C)C
• Title of publication: Construction of copper metal‒organic systems based on paddlewheel SBU through altering the substituent positions of new flexible carboxylate ligands
• Authors of publication: Dai, Fangna; He, Haiyan; Gao, Dongliang; Ye, Fei; Qiu, Xiaoliang; Sun, Daofeng
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2516
• a: 15.5453 ± 0.0011 Å
• b: 10.0554 ± 0.0007 Å
• c: 21.4858 ± 0.0012 Å
• α: 90°
• β: 113.182 ± 0.004°
• γ: 90°
• Cell volume: 3087.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No