Information card for entry 4336267

Structure parameters

• Chemical name: catena-poly[diaqua(mu-thymine-1-acetato-kO:KO')copper(II)]
• Formula: C14 H18 Cu N4 O10
• Calculated formula: C14 H18 Cu N4 O10
• SMILES: O=C(CN1C(=O)NC(=O)C(=C1)C)O[Cu]([OH2])(OC(=O)CN1C(=O)NC(=O)C(=C1)C)[OH2]
• Title of publication: Semiconductive and Magnetic One-Dimensional Coordination Polymers of Cu(II) with Modified Nucleobases
• Authors of publication: Pilar Amo-Ochoa; Oscar Castillo; Carlos J. Gómez-García; Khaled Hassanein; Sandeep Verma; Jitendra Kumar; Félix Zamora
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11428 - 11437
• a: 12.946 ± 0.0009 Å
• b: 4.5896 ± 0.0003 Å
• c: 14.611 ± 0.0012 Å
• α: 90°
• β: 100.14 ± 0.008°
• γ: 90°
• Cell volume: 854.58 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No