Information card for entry 7219355

Structure parameters

• Chemical name: Compound 6
• Formula: C22 H18 Cu N6 O3 S
• Calculated formula: C22 H18 Cu N6 O3 S
• SMILES: [Cu]123(SC(=N[N]2=Cc2cc(N(=O)=O)ccc2O1)NCC)[n]1c2c4[n]3cccc4ccc2ccc1
• 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: 7.9073 ± 0.0004 Å
• b: 11.5507 ± 0.0006 Å
• c: 14.2629 ± 0.0008 Å
• α: 104.034 ± 0.005°
• β: 104.217 ± 0.005°
• γ: 100.871 ± 0.005°
• Cell volume: 1181.69 ± 0.12 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: 0.0591
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No