Information card for entry 1517160

Structure parameters

• Formula: C42.5 H53.5 Cl3 N4 O0.25 Pd S2
• Calculated formula: C42.5 H52 Cl3 N4 O0.25 Pd S2
• Title of publication: Sterically bulky thioureas as air- and moisture-stable ligands for pd-catalyzed Heck reactions of aryl halides.
• Authors of publication: Yang, Dan; Chen, Ying-Chun; Zhu, Nian-Yong
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1577 - 1580
• a: 21.56 ± 0.004 Å
• b: 31.285 ± 0.006 Å
• c: 27.132 ± 0.005 Å
• α: 90°
• β: 97.14 ± 0.03°
• γ: 90°
• Cell volume: 18159 ± 6 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1884
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2247
• Weighted residual factors for all reflections included in the refinement: 0.2675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No