Information card for entry 7021863

Structure parameters

• Formula: C14 H17 N3 Pd S2
• Calculated formula: C14 H17 N3 Pd S2
• SMILES: CCN(C1=[S][Pd]2(c3ccccc3n3[n]2ccc3)S1)CC
• Title of publication: New cyclometallated precursors of unsubstituted N-phenylpyrazole [{Pd(phpz)(μ-X)}2] (X = AcO or OH) and study of their reactivity towards selected ligands.
• Authors of publication: Serrano, José Luis; García, Luis; Pérez, José; Pérez, Eduardo; Galiana, José Miguel; García, Joaquín; Martínez, Marina; Sánchez, Gregorio; da Silva, Ivan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 156 - 168
• a: 8.8527 ± 0.0007 Å
• b: 12.4569 ± 0.001 Å
• c: 13.7577 ± 0.0011 Å
• α: 90°
• β: 95.188 ± 0.001°
• γ: 90°
• Cell volume: 1510.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0338
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No