Information card for entry 1545095

Structure parameters

• Formula: C18 H28 Br2 N2 P2 Pd
• Calculated formula: C18 H28 Br2 N2 P2 Pd
• SMILES: [Pd]1(Br)(Br)[P@](c2nc3c(nc2[P@@]1(C(C)(C)C)C)cccc3)(C(C)(C)C)C
• Title of publication: A rational pre-catalyst design for bis-phosphine mono-oxide palladium catalyzed reactions
• Authors of publication: Ji, Yining; Li, Hongming; Hyde, Alan M.; Chen, Qinghao; Belyk, Kevin M.; Lexa, Katrina W.; Yin, Jingjun; Sherer, Edward C.; Williamson, R. Thomas; Brunskill, Andrew; Ren, Sumei; Campeau, Louis-Charles; Davies, Ian W.; Ruck, Rebecca T.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2841
• a: 7.6802 ± 0.0004 Å
• b: 15.4523 ± 0.0007 Å
• c: 18.383 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2181.63 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No