Information card for entry 4119131

Structure parameters

• Formula: C29 H53 B Cl Ir N2 O2 P2
• Calculated formula: C29 H52 B Cl Ir N2 O2 P2
• SMILES: [Ir]12(Cl)(C#[O])B3N(c4c(N3C[P]1(C(C)(C)C)C(C)(C)C)cccc4)C[P]2(C(C)(C)C)C(C)(C)C.O1CCCC1
• Title of publication: Syntheses of PBP Pincer Iridium Complexes: A Supporting Boryl Ligand
• Authors of publication: Segawa, Yasutomo; Yamashita, Makoto; Nozaki, Kyoko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 26
• Pages of publication: 9201 - 9203
• a: 13.543 ± 0.003 Å
• b: 15.306 ± 0.003 Å
• c: 16.208 ± 0.004 Å
• α: 90°
• β: 105.492 ± 0.0007°
• γ: 90°
• Cell volume: 3237.7 ± 1.2 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No