Information card for entry 4126272

Structure parameters

• Formula: C76 H102 Mg2 N6 O2
• Calculated formula: C76 H102 Mg2 N6 O2
• SMILES: [Mg]123([O](C=[N]1CCc1ccccc1)[Mg]1([N](=CO2)CCc2ccccc2)[N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[N](=C(C)C=C(N3c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Alkaline Earth-centered CO Homologation, Reduction and Amine Carbonylation.
• Authors of publication: Anker, Mathew D.; Kefalidis, Christos E.; Yang, Yan; Fang, Jian; Hill, Michael S.; Mahon, Mary F.; Maron, Laurent
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 13.4056 ± 0.0001 Å
• b: 22.4368 ± 0.0002 Å
• c: 22.9956 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6916.59 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No