Information card for entry 4336266

Structure parameters

• Chemical name: tetraaquabis(thymine-1-acetato)copper(II) tetrahydrate}
• Formula: C14 H30 Cu N4 O16
• Calculated formula: C14 H30 Cu N4 O16
• SMILES: C1(=CN(CC(=O)O[Cu](OC(=O)CN2C(=O)NC(=O)C(=C2)C)([OH2])([OH2])([OH2])[OH2])C(=O)NC1=O)C.O.O.O.O
• 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: 8.3932 ± 0.0002 Å
• b: 12.4324 ± 0.0004 Å
• c: 11.1965 ± 0.0003 Å
• α: 90°
• β: 93.938 ± 0.001°
• γ: 90°
• Cell volume: 1165.57 ± 0.06 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: 0.0323
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No