Information card for entry 1545094

Structure parameters

• Formula: C46 H50 Br Cl2 N3 O2 P2 Pd
• Calculated formula: C46 H50 Br Cl2 N3 O2 P2 Pd
• SMILES: [Pd]1(Br)([P@](C(C)(C)C)(C)c2nc3c(nc2[P@@](=O)(C(C)(C)C)C)cccc3)[N]2=C(Cc3cc(Cl)ccc13)c1ccc(Cl)cc1O[C@H]2c1ccccc1.c1(ccccc1)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: 12.7416 ± 0.0003 Å
• b: 15.3629 ± 0.0004 Å
• c: 22.5851 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4420.99 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0214
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No