Information card for entry 1570796

Structure parameters

• Chemical name: (SIMes)AgMes
• Formula: C30 H37 Ag N2
• Calculated formula: C30 H37 Ag N2
• SMILES: [Ag](c1c(cc(cc1C)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: 15.7456 ± 0.0003 Å
• b: 16.8545 ± 0.0004 Å
• c: 19.8172 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5259.2 ± 0.2 ų
• Cell temperature: 100.1 ± 0.3 K
• Ambient diffraction temperature: 100.1 ± 0.3 K
• Number of distinct elements: 4
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No