Information card for entry 7120959

Structure parameters

• Formula: C48 H50 Al2
• Calculated formula: C48 H50 Al2
• SMILES: [Al]12345(C(=C([Al]6789(C(=C1c1ccccc1)c1ccccc1)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 11.0642 ± 0.0004 Å
• b: 11.5289 ± 0.0004 Å
• c: 16.885 ± 0.0004 Å
• α: 99.424 ± 0.002°
• β: 98.234 ± 0.002°
• γ: 111.443 ± 0.003°
• Cell volume: 1928.7 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No