Information card for entry 1575239

Structure parameters

• Chemical name: methyl 4'-methoxy-4''-methyl-[1,1':3',1''-terphenyl]-4-carboxylate
• Formula: C22 H20 O3
• Calculated formula: C22 H20 O3
• Title of publication: A cooperative electron-deficient phosphine/olefin ligand system for the site-selective mechanochemical Suzuki-Miyaura cross-coupling of 2,4-dibromoaryl ethers.
• Authors of publication: Gao, Yunpeng; Jiang, Julong; Maeda, Satoshi; Kubota, Koji; Ito, Hajime
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 15964 - 15976
• a: 7.2726 ± 0.0005 Å
• b: 34.397 ± 0.002 Å
• c: 7.1925 ± 0.0005 Å
• α: 90°
• β: 114.07 ± 0.008°
• γ: 90°
• Cell volume: 1642.8 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No