Information card for entry 1513202

Structure parameters

• Formula: C10 H21 N P2 Pd S
• Calculated formula: C10 H21 N P2 Pd S
• SMILES: [Pd]([P](C)(C)C)([P](C)(C)C)(N=C=S)C=C=C
• Title of publication: Synthesis and structures of n1-allenyl and/or -propargyl Pd(II) complexes and their reactivity toward trimethylsilyl pseudohalides, organic thiols, and N-heterocyclic carbene ligands
• Authors of publication: Yong-Joo Kim; Hyun-Kyung Kim; Jung-Hyun Lee; Zhen Nu Zheng; Soon W. Lee
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 398
• Pages of publication: 54 - 63
• a: 8.6682 ± 0.0001 Å
• b: 9.8587 ± 0.0002 Å
• c: 18.9137 ± 0.0003 Å
• α: 90°
• β: 95.411 ± 0.001°
• γ: 90°
• Cell volume: 1609.11 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No