Information card for entry 1529345

Structure parameters

• Chemical name: (PNP)Ir=C=C(4-Me-C6H4)(Bpin)
• Formula: C41 H59 B Ir N O2 P2
• Calculated formula: C41 H59 B Ir N O2 P2
• 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: 14.2754 ± 0.0005 Å
• b: 16.7152 ± 0.0006 Å
• c: 18.3801 ± 0.0007 Å
• α: 66.601 ± 0.002°
• β: 89.641 ± 0.002°
• γ: 87.421 ± 0.002°
• Cell volume: 4020.7 ± 0.3 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No