Information card for entry 4081006

Structure parameters

• Formula: C15 H16 Br2 N4 O Pd
• Calculated formula: C15 H16 Br2 N4 O Pd
• SMILES: [Pd](Br)(Br)(=C1N(CC(=O)N)c2c(N1C)cccc2)[n]1ccccc1
• 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: 7.6666 ± 0.0003 Å
• b: 9.1375 ± 0.0003 Å
• c: 13.1036 ± 0.0005 Å
• α: 77.859 ± 0.001°
• β: 87.152 ± 0.001°
• γ: 81.786 ± 0.001°
• Cell volume: 888.03 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No