Information card for entry 7055904

Structure parameters

• Chemical name: 1_CH2Cl2
• Formula: C17 H18 Cl4 N2 Ni S2
• Calculated formula: C17 H18 Cl4 N2 Ni S2
• SMILES: c12ccccc1[S](C)[Ni]13([N]2=CC=[N]1c1ccccc1[S]3C)(Cl)Cl.C(Cl)Cl
• Title of publication: Glyoxalbis(2-methylmercaptoanil) complexes of nickel and ruthenium: radical versus non-radical states
• Authors of publication: Saha, Pinaki; Samanta, Debasish; Ghosh, Prasanta
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 3
• Pages of publication: 1149
• a: 18.1597 ± 0.0019 Å
• b: 16.2161 ± 0.0018 Å
• c: 6.9479 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2046 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No