Information card for entry 1571990

Structure parameters

• Formula: C71 H103 Mg2 N5 O
• Calculated formula: C71 H103 Mg2 N5 O
• SMILES: [Mg]12([H][Mg]3([N](=C(C=C(N3c3c(cccc3C(C)C)C(C)C)C)C)c3c(cccc3C(C)C)C(C)C)C=[N]2c2c(cccc2C)C)N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.O(CC)CC
• 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: 12.2454 ± 0.0003 Å
• b: 14.1302 ± 0.0004 Å
• c: 20.6959 ± 0.0005 Å
• α: 78.593 ± 0.002°
• β: 85.703 ± 0.002°
• γ: 73.328 ± 0.003°
• Cell volume: 3362.08 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No