Information card for entry 4131795

Structure parameters

• Formula: C40 H68 Al Ir Si2
• Calculated formula: C40 H68 Al Ir Si2
• SMILES: [C]12([Al]([C]3(=[CH]4C5[CH]=1[Ir]1672345[CH]2=[CH]1CC[CH]7=[CH]6CC2)[Si](C(C)C)(C(C)C)C(C)C)c1c(cc(cc1C)C)C)[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Aluminabenzene-Rh and -Ir Complexes: Synthesis, Structure, and Application toward Catalytic C-H Borylation.
• Authors of publication: Nakamura, Taichi; Suzuki, Katsunori; Yamashita, Makoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 49
• Pages of publication: 17763 - 17766
• a: 8.7203 ± 0.001 Å
• b: 14.6657 ± 0.0017 Å
• c: 15.3905 ± 0.0018 Å
• α: 88.56 ± 0.003°
• β: 86.647 ± 0.004°
• γ: 81.429 ± 0.003°
• Cell volume: 1942.7 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.775
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No