Information card for entry 4126275

Structure parameters

• Formula: C82 H129 Ca2 N5 O5
• Calculated formula: C79 H117 Ca2 N5 O5
• 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: 12.3369 ± 0.0003 Å
• b: 14.1438 ± 0.0003 Å
• c: 24.9534 ± 0.0006 Å
• α: 100.966 ± 0.002°
• β: 91.498 ± 0.002°
• γ: 110.918 ± 0.002°
• Cell volume: 3971.84 ± 0.17 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0637
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No