Information card for entry 7045618

Structure parameters

• Formula: C52 H72 B2 F8 N2 P2 Pd2
• Calculated formula: C52 H72 B2 F8 N2 P2 Pd2
• SMILES: [Pd]12345[Pd]678([P](C9CCCCC9)(C9CCCCC9)c9c([C]%106=[CH]7[CH]4=[CH]5C=C%10N(C)C)cccc9)[CH]4[CH]3=[C]2(C(=C[CH]8=4)N(C)C)c2c([P]1(C1CCCCC1)C1CCCCC1)cccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Buchwald-Hartwig amination using Pd(i) dimer precatalysts supported by biaryl phosphine ligands.
• Authors of publication: Kirlikovali, Kent O.; Cho, Eunho; Downard, Tyler J.; Grigoryan, Lilit; Han, Zheng; Hong, Sooji; Jung, Dahee; Quintana, Jason C.; Reynoso, Vanessa; Ro, Sooihk; Shen, Yi; Swartz, Kevin; Ter Sahakyan, Elizabeth; Wixtrom, Alex I.; Yoshida, Brandon; Rheingold, Arnold L.; Spokoyny, Alexander M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 3684 - 3688
• a: 9.2989 ± 0.0004 Å
• b: 42.0772 ± 0.0015 Å
• c: 14.9666 ± 0.0007 Å
• α: 90°
• β: 96.141 ± 0.003°
• γ: 90°
• Cell volume: 5822.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0926
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No