Information card for entry 4079147

Structure parameters

• Formula: C26.75 H31.5 Cl3.5 N4 Pd
• Calculated formula: C25.99 H29.97 Cl2 N4 Pd
• Title of publication: Synthesis and Structure of Palladium 1,2,3-Triazol-5-ylidene Mesoionic Carbene PEPPSI Complexes and Their Catalytic Applications in the Mizoroki‒Heck Reaction
• Authors of publication: Keske, Eric C.; Zenkina, Olena V.; Wang, Ruiyao; Crudden, Cathleen M.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6215
• a: 10.5239 ± 0.0003 Å
• b: 15.6327 ± 0.0004 Å
• c: 21.1539 ± 0.0006 Å
• α: 109.601 ± 0.002°
• β: 98.819 ± 0.002°
• γ: 100.718 ± 0.002°
• Cell volume: 3132.62 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0765
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No