Information card for entry 7053160

Structure parameters

• Formula: C8 H8 Cu N6 O3 S2
• Calculated formula: C8 H8 Cu N6 O3 S2
• SMILES: [Cu]12([n]3c(C=[N]2NC(=[S]1)N)cccc3)N=C=S.N(=O)(=O)[O-]
• Title of publication: Desulfurization processes of thiosemicarbazonecopper(ii) derivatives in acidic and basic aqueous media
• Authors of publication: Gil-García, Rubén; Fraile, Roberto; Donnadieu, Bruno; Madariaga, Gotzon; Januskaitis, Vaidas; Rovira, Jordi; González, Lucía; Borrás, Joaquín; Arnáiz, Francisco Javier; García-Tojal, Javier
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 11
• Pages of publication: 3568
• a: 10.133 ± 0.009 Å
• b: 20.184 ± 0.007 Å
• c: 13.385 ± 0.006 Å
• α: 90°
• β: 105.16 ± 0.08°
• γ: 90°
• Cell volume: 2642 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.3127
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.581
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No