Information card for entry 1570794

Structure parameters

• Common name: (SIMes)AgBHT
• Chemical name: (SIMes)AgOAr
• Formula: C36 H49 Ag N2 O
• Calculated formula: C36 H49 Ag N2 O
• SMILES: [Ag](Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C)=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C
• Title of publication: ¹⁰⁹Ag NMR chemical shift as a descriptor for Brønsted acidity from molecules to materials.
• Authors of publication: Hansen, Colin; Docherty, Scott R.; Cao, Weicheng; Yakimov, Alexander V.; Copéret, Christophe
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3028 - 3032
• a: 10.681 ± 0.0002 Å
• b: 13.7656 ± 0.0002 Å
• c: 22.8895 ± 0.0004 Å
• α: 90°
• β: 93.616 ± 0.001°
• γ: 90°
• Cell volume: 3358.75 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0266
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No