Information card for entry 4119408

Structure parameters

• Common name: (SiNN)Ir(H)(Bpin)2
• Formula: C35 H52 B2 Ir N2 O4 Si
• Calculated formula: C35 H52 B2 Ir N2 O4 Si
• SMILES: [Ir]12([Si](c3c(N1c1cc(C)cc4c1[n]2ccc4)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: Catalytic Dehydrogenative Borylation of Terminal Alkynes by a SiNN Pincer Complex of Iridium
• Authors of publication: Chun-I Lee; Jia Zhou; Oleg V. Ozerov
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3560 - 3566
• a: 24.991 ± 0.005 Å
• b: 19.99 ± 0.005 Å
• c: 20.615 ± 0.005 Å
• α: 90°
• β: 118.485 ± 0.019°
• γ: 90°
• Cell volume: 9052 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No