Information card for entry 2242902

Structure parameters

• Chemical name: Tris(μ~2~-2-methoxy-6-{[(2-sulfidoethyl)imino]methyl}phenolato)trinickel(II) dimethylformamide monosolvate
• Formula: C33 H40 N4 Ni3 O7 S3
• Calculated formula: C33 H40 N4 Ni3 O7 S3
• SMILES: c12O[Ni]34[N](=Cc1cccc2OC)CC[S]3[Ni]12Oc3c(cccc3OC)C=[N]1CC[S]2[Ni]12Oc3c(cccc3OC)C=[N]1CC[S]42.N(C=O)(C)C
• Title of publication: Tris(μ~2~-2-methoxy-6-{[(2-sulfidoethyl)imino]methyl}phenolato)trinickel(II) dimethylformamide monosolvate: crystal structure, spectroscopic characterization and antibacterial activity
• Authors of publication: Rusanova, Julia A.; Kokozay, Vladimir N.; Pokas, Olena V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 615 - 618
• a: 20.396 ± 0.003 Å
• b: 16.066 ± 0.003 Å
• c: 21.738 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7123 ± 2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes