Information card for entry 7219357

Structure parameters

• Formula: C26 H18 Cu N6 O3 S
• Calculated formula: C26 H18 Cu N6 O3 S
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]124[N](=Cc3cc(ccc3O1)N(=O)=O)N=C(Nc1ccccc1)S2
• 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: 7.7532 ± 0.0006 Å
• b: 12.0716 ± 0.0009 Å
• c: 14.2178 ± 0.0009 Å
• α: 103.32 ± 0.004°
• β: 99.041 ± 0.004°
• γ: 105.263 ± 0.004°
• Cell volume: 1215.14 ± 0.16 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: 0.0591
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No