Information card for entry 1571987

Structure parameters

• Formula: C35.5 H46 Al N3 O
• Calculated formula: C33 H40 Al N3 O
• SMILES: [Al]12(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)OC=CN2c1c(cccc1C)C
• Title of publication: Cross-coupling of CO and an isocyanide mediated by a tetrameric magnesium hydride cluster.
• Authors of publication: Yang, Wenbang; White, Andrew J. P.; Crimmin, Mark R.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 30
• Pages of publication: 11807 - 11813
• a: 17.9825 ± 0.0006 Å
• b: 12.3081 ± 0.0004 Å
• c: 14.6715 ± 0.0004 Å
• α: 90°
• β: 95.56 ± 0.003°
• γ: 90°
• Cell volume: 3231.97 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No