Information card for entry 4516474

Structure parameters

• Chemical name: [tetrakis{mu-(thymine-1-acetato-KO:KO´)}bis(dimethylformamide)dicopper(II)]- [tetrakis{mu-(thymine-1-acetato-KO:KO´)}aqua(dimethylformamide)dicopper(II)] (1/1)-unknown solvate
• Formula: C65 H79 Cu4 N19 O36
• Calculated formula: C65 H79 Cu4 N19 O36
• SMILES: [Cu]1234([Cu]([O]=C(CN5C(=O)NC(=O)C(=C5)C)O1)(OC(CN1C(=O)NC(=O)C(=C1)C)=[O]2)([O]=C(CN1C(=O)NC(=O)C(=C1)C)O3)(OC(CN1C(=O)NC(=O)C(=C1)C)=[O]4)[O]=CN(C)C)[O]=CN(C)C.[Cu]1234([Cu]([O]=C(CN5C(=O)NC(=O)C(=C5)C)O1)(OC(CN1C(=O)NC(=O)C(=C1)C)=[O]2)([O]=C(CN1C(=O)NC(=O)C(=C1)C)O3)(OC(CN1C(=O)NC(=O)C(=C1)C)=[O]4)[OH2])[O]=CN(C)C
• Title of publication: Asymmetric and Symmetric Dicopper(II) Paddle-Wheel Units with Modified Nucleobases
• Authors of publication: Hassanein, Khaled; Castillo, Oscar; Gómez-García, Carlos J.; Zamora, Félix; Amo-Ochoa, Pilar
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5485
• a: 18.997 ± 0.004 Å
• b: 24.852 ± 0.006 Å
• c: 27.646 ± 0.006 Å
• α: 90°
• β: 104.45 ± 0.01°
• γ: 90°
• Cell volume: 12639 ± 5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No