Information card for entry 1564717

Structure parameters

• Formula: C66 H103 Ag Al N4 O2 P
• Calculated formula: C66 H103 Ag Al N4 O2 P
• SMILES: [Ag]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[N](=C1O[Al]23([O]4c5c(N2c2c(C(C)C)cccc2C(C)C)cc(cc5C(c2c4c(N3c3c(cccc3C(C)C)C(C)C)cc(c2)C(C)(C)C)(C)C)C(C)(C)C)N1C(C)C)C(C)C
• Title of publication: Coinage metal aluminyl complexes: probing regiochemistry and mechanism in the insertion and reduction of carbon dioxide
• Authors of publication: Aldridge, Simon; McManus, Caitilín; Hicks, Jamie; Goicoechea, Jose M.; Cui, Xianlu; Zhao, Lili; Frenking, Gernot
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 14.391 ± 0.0008 Å
• b: 19.5868 ± 0.0006 Å
• c: 26.9617 ± 0.0009 Å
• α: 90°
• β: 102.038 ± 0.005°
• γ: 90°
• Cell volume: 7432.7 ± 0.6 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No