Information card for entry 7053159

Structure parameters

• Formula: C13 H17 Cu N5 O5 S
• Calculated formula: C13 H17 Cu N5 O5 S
• SMILES: [Cu]123(SC(=N[N]2=Cc2[n]1cccc2)N)OC(=O)c1[n]3cccc1.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: 11.663 ± 0.003 Å
• b: 28.967 ± 0.009 Å
• c: 11.259 ± 0.004 Å
• α: 90°
• β: 109.92 ± 0.02°
• γ: 90°
• Cell volume: 3576 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.3381
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.572
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No