Information card for entry 4126277

Structure parameters

• Formula: C84.8 H133.2 B Ca2 N5 O5
• Calculated formula: C84.8 H133.2 B 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: 15.3517 ± 0.0007 Å
• b: 15.5044 ± 0.0006 Å
• c: 19.184 ± 0.0006 Å
• α: 85.931 ± 0.003°
• β: 76.247 ± 0.003°
• γ: 72.926 ± 0.004°
• Cell volume: 4239.8 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No