Information card for entry 7219353

Structure parameters

• Formula: C21 H16 Cu N6 O3 S
• Calculated formula: C21 H16 Cu N6 O3 S
• SMILES: [Cu]123(SC(=N[N]2=Cc2cc(N(=O)=O)ccc2O1)NC)[n]1cccc2ccc4ccc[n]3c4c12
• Title of publication: Synthesis and structures of 5-Nitro-salicylaldehyde thiosemicarbazonates of Copper(II) : molecular spectroscopy, ESI-mass, antimicrobial activity and cytotoxicity
• Authors of publication: Lobana, Tarlok Singh; Indoria, Shikha Indoria; Kaur, Harpreet; Arora, Daljit; Jassal, Amanpreet K.; Jasinski, Jerry P.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 5.9763 ± 0.0005 Å
• b: 11.6828 ± 0.001 Å
• c: 14.3427 ± 0.0008 Å
• α: 85.97 ± 0.006°
• β: 83.926 ± 0.006°
• γ: 82.198 ± 0.007°
• Cell volume: 984.98 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No