Information card for entry 1529347

Structure parameters

• Chemical name: (PNP)Ir(pi-alkynylboronate)
• Formula: C47 H61 B F4 Ir N O2 P2
• Calculated formula: C47 H61 B F4 Ir N O2 P2
• SMILES: [Ir]123([P](c4c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c4)C)(C(C)C)C(C)C)[C](#[C]3c1ccc(cc1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C.Fc1ccccc1
• Title of publication: Ligand survey results in identification of PNP pincer complexes of iridium as long-lived and chemoselective catalysts for dehydrogenative borylation of terminal alkynes
• Authors of publication: Lee, Chun-I; DeMott, Jessica C.; Pell, Christopher J.; Christopher, Alyson; Zhou, Jia; Bhuvanesh, Nattamai; Ozerov, Oleg V.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6572
• a: 14.781 ± 0.005 Å
• b: 26.065 ± 0.009 Å
• c: 12.544 ± 0.005 Å
• α: 90°
• β: 107.16 ± 0.019°
• γ: 90°
• Cell volume: 4618 ± 3 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 8
• 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: 0.1014
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No