Information card for entry 2203992

Structure parameters

• Chemical name: [N,N'-Bis[2-(methylsulfanyl)phenyl]pyridine-2,6-dicarboxamidato(2-)]nickel(II)
• Formula: C21 H17 N3 Ni O2 S2
• Calculated formula: C21 H17 N3 Ni O2 S2
• SMILES: [Ni]123N(c4c([S]3C)cccc4)C(=O)c3[n]1c(ccc3)C(=O)N2c1ccccc1SC
• Title of publication: {<i>N,N</i>'-Bis[2-(methylsulfanyl)phenyl]pyridine-2,6-dicarboxamidato(2‒)}nickel(II)
• Authors of publication: Liu, Sheng-Gui; Li, Yi-Zhi; Zuo, Jing-Lin; You, Xiao-Zeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: m1153 - m1155
• a: 11.43 ± 0.002 Å
• b: 11.406 ± 0.002 Å
• c: 15.087 ± 0.003 Å
• α: 90°
• β: 96.765 ± 0.004°
• γ: 90°
• Cell volume: 1953.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes