Information card for entry 4110360

Structure parameters

• Formula: C22 H36 I N2 P Pd
• Calculated formula: C22 H36 I N2 P Pd
• SMILES: [P]1([Pd](I)([n]2c1n(cc2C(C)(C)C)C)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: 10.3039 ± 0.0007 Å
• b: 20.2485 ± 0.0013 Å
• c: 12.1211 ± 0.0008 Å
• α: 90°
• β: 103.814 ± 0.001°
• γ: 90°
• Cell volume: 2455.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No