Information card for entry 1529346

Structure parameters

• Chemical name: (PNP)Ir(Bpin)2
• Formula: C38 H64 B2 Ir N O4 P2
• Calculated formula: C38 H64 B2 Ir N O4 P2
• SMILES: [Ir]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)(B1OC(C(O1)(C)C)(C)C)B1OC(C)(C)C(O1)(C)C
• 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: 15.139 ± 0.002 Å
• b: 11.8769 ± 0.0019 Å
• c: 23.409 ± 0.004 Å
• α: 90°
• β: 95.654 ± 0.002°
• γ: 90°
• Cell volume: 4188.6 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No