Information card for entry 4316089

Structure parameters

• Formula: C31 H65 Cu4 N4 Na O27 S4
• Calculated formula: C31 H65 Cu4 N4 Na O27 S4
• SMILES: [Cu]1234[O]=C(c5ccc(O)cc5)O[Cu]56([OH]CC[N]5(CC[O]6[Cu]567[O]1CC[N]7(CC[OH]5)CCS(=O)(=O)O6)CCS(=O)(=O)[O-])[O]1[Cu]56([O]3CC[N]2(CC[OH]4)CCS(=O)(=O)[O-])OS(=O)(=O)CC[N]6(CC1)CC[OH]5.[Na+].O.O.O.O
• Title of publication: Bringing an "Old" Biological Buffer to Coordination Chemistry: New 1D and 3D Coordination Polymers with [Cu4(Hbes)4] Cores for Mild Hydrocarboxylation of Alkanes
• Authors of publication: Alexander M. Kirillov; Jaime A. S. Coelho; Marina V. Kirillova; M. Fátima C. Guedes da Silva; Dmytro S. Nesterov; Katrin R. Gruenwald; Matti Haukka; Armando J. L. Pombeiro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6390 - 6392
• a: 17.502 ± 0.003 Å
• b: 21.08 ± 0.003 Å
• c: 13.7686 ± 0.0009 Å
• α: 90°
• β: 106.664 ± 0.007°
• γ: 90°
• Cell volume: 4866.5 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No