Information card for entry 7219352

Structure parameters

• Formula: C19 H16 Cu N6 O3 S
• Calculated formula: C19 H16 Cu N6 O3 S
• SMILES: c1cccc2c3cccc[n]3[Cu]34([n]12)[N](=Cc1c(ccc(c1)N(=O)=O)O3)N=C(NC)S4
• 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: 8.073 ± 0.002 Å
• b: 9.391 ± 0.003 Å
• c: 13.924 ± 0.004 Å
• α: 71.441 ± 0.015°
• β: 85.42 ± 0.015°
• γ: 75.557 ± 0.016°
• Cell volume: 969.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1888
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.3256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No