Information card for entry 4110588

Structure parameters

• Formula: C34 H43 Br P2 Pd
• Calculated formula: C34 H43 Br P2 Pd
• SMILES: [Pd](Br)([P](CC)(CC)CC)([P](CC)(CC)CC)c1c2c(cc3ccccc13)c1ccccc1c1ccccc21
• Title of publication: Pt and Pd 1,4-Shifts at the Edge of Dibenz[a,c]anthracene
• Authors of publication: Anupam Singh; Paul R. Sharp
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 5998 - 5999
• a: 11.784 ± 0.003 Å
• b: 13.383 ± 0.003 Å
• c: 20.37 ± 0.005 Å
• α: 90°
• β: 100.265 ± 0.004°
• γ: 90°
• Cell volume: 3161 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1608
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No