Information card for entry 4119133

Structure parameters

• Formula: C26 H48 B Ir N2 P2
• Calculated formula: C26 H48 B Ir N2 P2
• SMILES: [Ir]123(B4N(c5c(N4C[P]1(C(C)(C)C)C(C)(C)C)cccc5)C[P]2(C(C)(C)C)C(C)(C)C)[CH2]=[CH2]3
• 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: 10.65 ± 0.004 Å
• b: 19.406 ± 0.006 Å
• c: 14.428 ± 0.005 Å
• α: 90°
• β: 108.517 ± 0.0015°
• γ: 90°
• Cell volume: 2827.5 ± 1.7 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0245
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No