Information card for entry 4329092

Structure parameters

• Formula: C31 H67 Cu4 Li N4 O27 S4
• Calculated formula: C31 H65 Cu4 Li N4 O27 S4
• SMILES: C1C[N]2(CC[OH][Cu]342[O]1[Cu]125[N](CC[OH]1)(CC[O]2[Cu]12([N](CC[O]1[Cu]167[N](CC[OH]1)(CC[O]36)CCS(=O)(=O)O7)(CC[OH]2)CCS(=O)(=O)[O-])[O]=C(O4)c1ccccc1)CCS(=O)(=O)O5)CCS(=O)(=O)[O-].[Li]([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Topologically Unique Heterometallic CuII/Li Coordination Polymers Self-Assembled from N,N-bis(2-Hydroxyethyl)-2-aminoethanesulfonic Acid Biobuffer: Versatile Catalyst Precursors for Mild Hydrocarboxylation of Alkanes to Carboxylic Acids
• Authors of publication: Marina V. Kirillova; Alexander M. Kirillov; André N. C. Martins; Claudia Graiff; Antonio Tiripicchio; Armando J. L. Pombeiro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5224 - 5234
• a: 18.165 ± 0.003 Å
• b: 20.857 ± 0.004 Å
• c: 14.123 ± 0.003 Å
• α: 90 ± 0.002°
• β: 113.741 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 4897.9 ± 1.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.1135
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No