Information card for entry 4034086

Structure parameters

• Formula: C58 H86 O2 P2 Pd
• Calculated formula: C58 H86 O2 P2 Pd
• SMILES: [Pd](/C(c1ccccc1)=C/c1ccccc1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)OC(=O)C.c1ccccc1
• Title of publication: Regio- and Stereoselective Synthesis of Thiazole-Containing Triarylethylenes by Hydroarylation of Alkynes.
• Authors of publication: Lee, Woohyeong; Shin, Changhoon; Park, Soo Eun; Joo, Jung Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12913 - 12924
• a: 13.1404 ± 0.0004 Å
• b: 15.1572 ± 0.0005 Å
• c: 17.8921 ± 0.0006 Å
• α: 66.287 ± 0.002°
• β: 68.975 ± 0.002°
• γ: 80.956 ± 0.002°
• Cell volume: 3045.16 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No