Information card for entry 1513204

Structure parameters

• Formula: C39 H52 Cl N2 P Pd
• Calculated formula: C39 H52 Cl N2 P Pd
• SMILES: [Pd](Cl)([P](C)(C)C)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)CC#Cc1ccccc1
• 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: 12.7346 ± 0.0003 Å
• b: 15.8979 ± 0.0003 Å
• c: 19.299 ± 0.0004 Å
• α: 90°
• β: 98.601 ± 0.001°
• γ: 90°
• Cell volume: 3863.21 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No