Information card for entry 4518467

Structure parameters

• Formula: C63 H98 Ag2 O6 P2
• Calculated formula: C63 H98 Ag2 O6 P2
• SMILES: C12=[O][Ag]([O]1[Ag](O2)[P](C(C)(C)C)(C(C)(C)C)c1ccccc1c1c(C(C)C)cc(C(C)C)cc1C(C)C)[P](C(C)(C)C)(C(C)(C)C)c1ccccc1c1c(C(C)C)cc(C(C)C)cc1C(C)C.C1CCCO1.O.O
• Title of publication: Site-Selective Silver-Catalyzed C‒H Bond Deuteration of Five-Membered Aromatic Heterocycles and Pharmaceuticals
• Authors of publication: Tlahuext-Aca, Adrian; Hartwig, John F.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 1119 - 1127
• a: 16.8262 ± 0.0002 Å
• b: 19.3356 ± 0.0002 Å
• c: 41.108 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13374.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No