Information card for entry 2202666

Structure parameters

• Common name: copper(II) aspirinate
• Chemical name: catena(copper(II) acetylsalicylate
• Formula: C18 H14 Cu O8
• Calculated formula: C18 H14 Cu O8
• SMILES: [Cu]12345[O]=C(O[Cu]2([O]=C(O1)c1c(OC(=O)C)cccc1)(OC(=[O]3)c1c(OC(=[O][Cu]2367[Cu]([O]=C(O2)c2c(OC(=[O]5)C)cccc2)([O]=C(O3)c2c(OC(=O)C)cccc2)([O]=C(O6)c2c(OC(=O)C)cccc2)OC(=[O]7)c2c(OC(=O)C)cccc2)C)cccc1)[O]=C(O4)c1c(OC(=O)C)cccc1)c1c(OC(=O)C)cccc1
• Title of publication: Di-μ-aspirinato-copper(II): a redetermination
• Authors of publication: Garcia, Fred; Méndez-Rojas, Miguel A.; González-Vergara, Enrique; Bernès, Sylvain; Quiroz, Marco A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: m1171 - m1173
• a: 8.2118 ± 0.0008 Å
• b: 10.4158 ± 0.001 Å
• c: 21.484 ± 0.002 Å
• α: 90°
• β: 104.341 ± 0.008°
• γ: 90°
• Cell volume: 1780.3 ± 0.3 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes