Information card for entry 7041053

Structure parameters

• Formula: C26 H30 Cl2 Cu2 N18 O11 S2
• Calculated formula: C26 H30 Cl2 Cu2 N18 O11 S2
• SMILES: C1(=N[N]2[Cu](S1)([n]1c3c(nc([nH]c3=O)N)n(c1)C)([OH2][Cu]13([n]4ccccc4C=[N]1N=C(N)S3)[n]1c3c(nc([nH]c3=O)N)n(c1)C)[n]1ccccc1C=2)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Selectivity of a thiosemicarbazonatocopper(ii) complex towards duplex RNA. Relevant noncovalent interactions both in solid state and solution.
• Authors of publication: Gil-García, Rubén; Ugalde, María; Busto, Natalia; Lozano, Héctor J; Leal, José M; Pérez, Begoña; Madariaga, Gotzon; Insausti, Maite; Lezama, Luis; Sanz, Roberto; Gómez-Sainz, Lidia M; García, Begoña; García-Tojal, Javier
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 46
• Pages of publication: 18704 - 18718
• a: 17.661 ± 0.01 Å
• b: 9.779 ± 0.003 Å
• c: 22.809 ± 0.008 Å
• α: 90°
• β: 103.96 ± 0.06°
• γ: 90°
• Cell volume: 3823 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No