Information card for entry 7055903

Structure parameters

• Chemical name: gmma
• Formula: C16 H16 N2 S2
• Calculated formula: C16 H16 N2 S2
• SMILES: c1(ccccc1SC)/N=C/C=N/c1ccccc1SC
• 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: 7.79 ± 0.0004 Å
• b: 5.2518 ± 0.0003 Å
• c: 18.107 ± 0.001 Å
• α: 90°
• β: 92.039 ± 0.003°
• γ: 90°
• Cell volume: 740.32 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No