Information card for entry 4131796

Structure parameters

• Formula: C54 H86 Al N2 Rh Si2
• Calculated formula: C54 H86 Al N2 Rh Si2
• SMILES: C1(=[CH]2C3[CH]4=[C]([Al]1(c1c(cc(cc1C)C)C)[n]1ccc(cc1)N(C)C)([Si](C(C)C)(C(C)C)C(C)C)[Rh]156234[CH]2=[CH]1CC[CH]5=[CH]6CC2)[Si](C(C)C)(C(C)C)C(C)C.Cc1ccccc1
• 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: 12.7648 ± 0.0015 Å
• b: 28.618 ± 0.003 Å
• c: 15.3565 ± 0.0017 Å
• α: 90°
• β: 113.354 ± 0.0018°
• γ: 90°
• Cell volume: 5150.2 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No