Information card for entry 7120958

Structure parameters

• Formula: C90 H86 Al2 D6 N4
• Calculated formula: C90 H86 Al2 D6 N4
• SMILES: [Al]12([N](=C3C(=[N]1c1c(cccc1C)C)[C@]1([C+]([C@@]3(C(=C1C)C)C)C)C)c1c(cccc1C)C)C(=C([Al]1([N](c3c(cccc3C)C)=C3C(=[N]1c1c(cccc1C)C)[C@@]1(C)[C+]([C@@]3(C(=C1C)C)C)C)C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1([2H])c([2H])c([2H])c([2H])c([2H])c1[2H]
• Title of publication: Aluminium-mediated carbon-carbon coupling of an isonitrile.
• Authors of publication: Urwin, Stephanie J.; Nichol, Gary S.; Cowley, Michael J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 378 - 380
• a: 15.4666 ± 0.0006 Å
• b: 15.1699 ± 0.0005 Å
• c: 30.7695 ± 0.001 Å
• α: 90°
• β: 101.336 ± 0.004°
• γ: 90°
• Cell volume: 7078.5 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No