Information card for entry 7717535

Structure parameters

• Formula: C8 H11 N3 S
• Calculated formula: C8 H11 N3 S
• SMILES: S=C(Nc1ncccc1C)NC
• Title of publication: Synthesis, structural characterisation, and anticancer potential of mono and dinuclear Pd(II) complexes of <i>N</i>-(2-pyridyl)thiourea.
• Authors of publication: Pandey, Shivendra Kumar; Kumar, Sandeep; Singh, Swati; Patel, Anand Kumar; Gond, Mannu Kumar; Acharya, Arbind; Bharty, Manoj Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 1139 - 1149
• a: 9.7076 ± 0.0014 Å
• b: 11.1525 ± 0.0016 Å
• c: 8.4121 ± 0.0014 Å
• α: 90°
• β: 94.131 ± 0.013°
• γ: 90°
• Cell volume: 908.4 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2564
• Weighted residual factors for all reflections included in the refinement: 0.302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No