Information card for entry 7041051

Structure parameters

• Formula: C19 H20 Cl Cu2 N13 O5 S2
• Calculated formula: C19 H20 Cl Cu2 N13 O5 S2
• SMILES: [Cu]12([N](N=C(S1)N)=Cc1[n]2cccc1)n1c2[n]([Cu]34([N](N=C(S3)N)=Cc3[n]4cccc3)[OH2])cnc(N)c2nc1.Cl(=O)(=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: 9.12 ± 0.002 Å
• b: 21.317 ± 0.004 Å
• c: 13.736 ± 0.003 Å
• α: 90°
• β: 94.41 ± 0.03°
• γ: 90°
• Cell volume: 2662.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.2133
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.716
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No