Information card for entry 7056120

Structure parameters

• Formula: C16 H26 Cl2 Cu N6 O8 S2
• Calculated formula: C16 H26 Cl2 Cu N6 O8 S2
• SMILES: [Cu](Cl)(Cl)([n]1c(C)n(CCS(=O)(=O)CC)c(c1)N(=O)=O)[n]1c(C)n(CCS(=O)(=O)CC)c(c1)N(=O)=O
• Title of publication: Synthesizing a CuII complex of tinidazole to tune the generation of the nitro radical anion in order to strike a balance between efficacy and toxic side effects
• Authors of publication: Das, Saurabh; Santra, Ramesh Chandra; Ganguly, Durba; Jana, Subrata; Banyal, Neha; Singh, Jyotsna; Saha, Abhijit; Chattopadhyay, Shouvik; Mukhopadhyay, Kasturi
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 4879 - 4886
• a: 13.9357 ± 0.0003 Å
• b: 6.6873 ± 0.0001 Å
• c: 27.1213 ± 0.0004 Å
• α: 90°
• β: 92.325 ± 0.001°
• γ: 90°
• Cell volume: 2525.41 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No