Information card for entry 4516478

Structure parameters

• Chemical name: [bis{mu-(thymine-1-acetato-KO:KO´)}bis{mu-(uracil-1-acetato-KO:KO´)}bis(dimethylformamide)dicopper(II)]
• Formula: C32 H38 Cu2 N10 O18
• Calculated formula: C32 H38 Cu2 N10 O18
• SMILES: C1(=O)N(C=C(C(=O)N1)C)CC1=[O][Cu]234([O]=CN(C)C)OC(CN5C(=O)NC(=O)C=C5)=[O][Cu]2([O]=CN(C)C)([O]=C(CN2C(=O)NC(=O)C(=C2)C)O3)(O1)OC(CN1C(=O)NC(=O)C=C1)=[O]4
• 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: 9.3071 ± 0.0002 Å
• b: 10.7239 ± 0.0002 Å
• c: 11.2475 ± 0.0002 Å
• α: 81.814 ± 0.001°
• β: 65.581 ± 0.001°
• γ: 83.654 ± 0.001°
• Cell volume: 1010.1 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No