Information card for entry 7053158

Structure parameters

• Formula: C26 H22 Cl2 Cu3 N10 O4 S2
• Calculated formula: C26 H22 Cl2 Cu3 N10 O4 S2
• SMILES: c1cccc2C=[N]3[Cu]([n]12)(SC(=N3)N)Cl.[Cu]12([n]3ccccc3C(=O)O1)[n]1ccccc1C(=O)O2.c1cccc2C=[N]3[Cu]([n]12)(SC(=N3)N)Cl
• 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: 10.968 ± 0.004 Å
• b: 16.018 ± 0.006 Å
• c: 9.462 ± 0.003 Å
• α: 90°
• β: 110.91 ± 0.03°
• γ: 90°
• Cell volume: 1552.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2246
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No