Information card for entry 4070142

Structure parameters

• Formula: C20 H24 Br N2 P
• Calculated formula: C20 H24 Br N2 P
• SMILES: Brp1n(ccn1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: A Cation-Captured Palladium(0) Anion: Synthesis, Structure, and Bonding of [PdBr(PPh3)2]−Ligated by an N-Heterocyclic Phosphenium Cation
• Authors of publication: Caputo, Christine A.; Brazeau, Allison L.; Hynes, Zachery; Price, Jacquelyn T.; Tuononen, Heikki M.; Jones, Nathan D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5261
• a: 8.2336 ± 0.0016 Å
• b: 7.2957 ± 0.0015 Å
• c: 32.332 ± 0.007 Å
• α: 90°
• β: 94.18 ± 0.03°
• γ: 90°
• Cell volume: 1937 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No