Information card for entry 4081005

Structure parameters

• Formula: C17 H29 Br2 N4 O2.5 Pd S1.5
• Calculated formula: C17 H29 Br2 N4 O2.5 Pd S1.5
• Title of publication: Efficient PEPPSI-Themed Palladium N-Heterocyclic Carbene Precatalysts for the Mizoroki‒Heck Reaction
• Authors of publication: Lin, Yong-Chieh; Hsueh, Hsin-Hsueh; Kanne, Shanker; Chang, Li-Kuang; Liu, Fu-Chen; Lin, Ivan J. B.; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 3859
• a: 9.2107 ± 0.0007 Å
• b: 14.2729 ± 0.0011 Å
• c: 18.7729 ± 0.0014 Å
• α: 79.152 ± 0.002°
• β: 89.096 ± 0.002°
• γ: 86.277 ± 0.002°
• Cell volume: 2418.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No