Information card for entry 7001830

Structure parameters

• Formula: C12 H15 N4 P Pd S
• Calculated formula: C12 H15 N4 P Pd S
• SMILES: [Pd]1(c2c(c3[n]1cccc3)scc2)([P](C)(C)C)N=N#N
• Title of publication: Cyclopalladated azido complexes containing C,N-donor (HCσim N = 2-(2′-thienyl)pyridine, azobenzene, 3,3′-dimethyl azobenzene, N,N′-dimethylbenzylamine, 2-phenylpyridine) ligands: reactivity towards organic unsaturated compounds and catalytic properties
• Authors of publication: Lee, Kyung-Eun; Jeon, Hyeong-Tak; Han, Sam-Yong; Ham, Jungyeob; Kim, Yong-Joo; Lee, Soon W.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 33
• Pages of publication: 6578 - 6592
• a: 10.493 ± 0.0003 Å
• b: 11.9648 ± 0.0003 Å
• c: 12.7272 ± 0.0003 Å
• α: 90°
• β: 112.487 ± 0.001°
• γ: 90°
• Cell volume: 1476.37 ± 0.07 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: 0.0206
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No