Information card for entry 2203075

Structure parameters

• Formula: C13 H14 N4 Ni O S
• Calculated formula: C13 H14 N4 Ni O S
• SMILES: [Ni]12([N](N=C(S1)NC)=Cc1c(O2)ccc2ccccc12)[NH3]
• Title of publication: Hydrogen bonding in coordinated thiosemicarbazones: ammine[2-hydroxy-1-naphthaldehyde 4-methylthiosemicarbazonato]nickel(II)
• Authors of publication: Valdés Martínez, Jesús; Hernández-Ortega, Simón; Bautista Jimenez, Victor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: m42 - m44
• a: 21.345 ± 0.004 Å
• b: 5.387 ± 0.001 Å
• c: 11.787 ± 0.002 Å
• α: 90°
• β: 90.48 ± 0.01°
• γ: 90°
• Cell volume: 1355.3 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes