Information card for entry 4516475

Structure parameters

• Chemical name: [tetrakis{mu-(thymine-1-acetato-KO:KO´)}bis(dimethylformamide)dicopper(II)]-dimethylformamide (1/2)
• Formula: C40 H44 Cu2 N12 O20
• Calculated formula: C40 H44 Cu2 N12 O20
• SMILES: CC1C(=O)NC(=O)N(C=1)CC1=[O][Cu]234([O]=CN(C)C)[O]=C(CN5C(=O)NC(=O)C(=C5)C)O[Cu]2([O]=CN(C)C)([O]=C(CN2C(=O)NC(=O)C(=C2)C)O3)(O1)[O]=C(CN1C(=O)NC(=O)C(=C1)C)O4.C(=O)N(C)C.C(=O)N(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: 13.4524 ± 0.0004 Å
• b: 11.3654 ± 0.0003 Å
• c: 16.6721 ± 0.0004 Å
• α: 90°
• β: 94.674 ± 0.002°
• γ: 90°
• Cell volume: 2540.55 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No