Information card for entry 2211540

Structure parameters

• Chemical name: Pyridine(2-hydroxy-5-methoxy-1-benzaldehyde 4-methylthiosemicarbazonato-κ^3^<i>S</i>,<i>N</i>,<i>O</i>)nickel(II)
• Formula: C16 H18 N4 Ni O2 S
• Calculated formula: C16 H18 N4 Ni O2 S
• SMILES: [Ni]12([N](N=C(S1)NC)=C(c1c(O2)ccc(OC)c1)C)[n]1ccccc1
• Title of publication: (5-Methoxy-2-oxidoacetophenone 4-methylthiosemicarbazonato-κ^3^<i>O</i>,<i>N</i>,<i>S</i>)pyridinenickel(II)
• Authors of publication: García-Reynaldos, Paula X.; Hernández-Ortega, Simón; Valdés-Martínez, Jesús
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3410 - m3411
• a: 13.9017 ± 0.0012 Å
• b: 6.2419 ± 0.0006 Å
• c: 20.3533 ± 0.0018 Å
• α: 90°
• β: 102.453 ± 0.002°
• γ: 90°
• Cell volume: 1724.6 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes