Information card for entry 4126274

Structure parameters

• Formula: C76 H102 Ca2 N6 O2
• Calculated formula: C76 H102 Ca2 N6 O2
• SMILES: [Ca]123([O](C=[N]2CCc2ccccc2)[Ca]24([O]3C=[N]4CCc3ccccc3)N(C(C)=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)c2c(cccc2C(C)C)C(C)C)N(C(C)=CC(=[N]1c1c(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: 13.2289 ± 0.0002 Å
• b: 19.8454 ± 0.0003 Å
• c: 14.1282 ± 0.0002 Å
• α: 90°
• β: 108.786 ± 0.0017°
• γ: 90°
• Cell volume: 3511.53 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1171
• 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