Information card for entry 4110358

Structure parameters

• Formula: C18 H28 Br N2 P Pd
• Calculated formula: C18 H28 Br N2 P Pd
• SMILES: [P]1([Pd](Br)([n]2ccn(C)c12)c1ccccc1)(C(C)(C)C)C(C)(C)C
• Title of publication: Changes in Coordination of Sterically Demanding Hybrid Imidazolylphosphine Ligands on Pd(0) and Pd(II)
• Authors of publication: Douglas B. Grotjahn; Yi Gong; Lev Zakharov; James A. Golen; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 438 - 453
• a: 9.5657 ± 0.0007 Å
• b: 16.3449 ± 0.0012 Å
• c: 12.8255 ± 0.001 Å
• α: 90°
• β: 99.824 ± 0.001°
• γ: 90°
• Cell volume: 1975.9 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No