Information card for entry 1545096

Structure parameters

• Formula: C25 H32 Br N3 O P2 Pd
• Calculated formula: C25 H32 Br N3 O P2 Pd
• SMILES: [Pd]1(Br)([P@](C(C)(C)C)(C)c2c([P@@](=[O]1)(C(C)(C)C)C)nc1ccccc1n2)c1ccc(cc1)C#N
• 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: 23.434 ± 0.0011 Å
• b: 10.7208 ± 0.0005 Å
• c: 10.6091 ± 0.0005 Å
• α: 90°
• β: 95.3448 ± 0.0014°
• γ: 90°
• Cell volume: 2653.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No