Information card for entry 7211429

Structure parameters

• Formula: C40 H48 Cu2 N6 O18 U
• Calculated formula: C40 H48 Cu2 N6 O18 U
• SMILES: c12c(OCC)cccc2C=[N]2CC[N]3=Cc4c(c(OCC)ccc4)O[Cu]23O1.N1(=[O][U]2(O1)([OH2])(ON(=O)=[O]2)(=O)(=O)[OH2])=O.c12c(cccc1C=[N]1CC[N]3=Cc4c(c(OCC)ccc4)O[Cu]13O2)OCC
• Title of publication: Crystal structures of discrete, one-dimensional and cocrystalline copper(ii)–uranyl(vi) systems: the influence of the reactant ratio in the competition between hydrogen bonds and coordinate bonds
• Authors of publication: Bhattacharya, Sagarika; Jana, Arpita; Mohanta, Sasankasekhar
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 47
• Pages of publication: 10374
• a: 9.5341 ± 0.0007 Å
• b: 9.9276 ± 0.0007 Å
• c: 11.9991 ± 0.0009 Å
• α: 88.762 ± 0.003°
• β: 77.544 ± 0.003°
• γ: 85.953 ± 0.003°
• Cell volume: 1106.2 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No