Information card for entry 7219351

Structure parameters

• Formula: C18.75 H17 Cu N6 O3.75 S
• Calculated formula: C18.75 H17 Cu N6 O3.75 S
• SMILES: c1cccc2c3cccc[n]3[Cu]34([n]12)[N](=Cc1c(ccc(c1)N(=O)=O)O3)N=C(N)S4.CO
• 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: 16.3302 ± 0.0004 Å
• b: 20.2955 ± 0.0005 Å
• c: 25.5819 ± 0.0007 Å
• α: 90°
• β: 107.383 ± 0.001°
• γ: 90°
• Cell volume: 8091.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No