Information card for entry 4316090

Structure parameters

• Formula: C31 H57 Cu4 N4 Na O22 S4
• Calculated formula: C31 H57 Cu4 N4 Na O22 S4
• SMILES: C1(c2ccccc2)=[O][Cu]234[O]5[Cu]67([N](CC5)(CC[OH]6)CCS(O7)(=O)=O)[O]5[Cu]6([N](CC5)(CC[OH]6)CCS(=O)(=O)[O-])(O1)[O]1[Cu]56([N](CC1)(CC[OH]5)CCS(=O)(=O)O6)[O]4CC[N]3(CCS(=O)(=O)[O-])CC[OH]2.[Na+]
• 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: 18.0367 ± 0.0013 Å
• b: 21.0944 ± 0.0015 Å
• c: 14.0941 ± 0.001 Å
• α: 90°
• β: 116.122 ± 0.003°
• γ: 90°
• Cell volume: 4814.7 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No