Information card for entry 4518526

Structure parameters

• Common name: [(TpAd,iPr)Ca(o-MeO-C6H3-Br-p)]
• Formula: C55 H76 B Br Ca N6 O
• Calculated formula: C55 H76 B Br Ca N6 O
• Title of publication: Calcium-Catalyzed Dehydrogenative Silylation of Aromatic Ethers with Hydrosilane
• Authors of publication: Zhao, Lanxiao; Shi, Xianghui; Cheng, Jianhua
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 2041 - 2046
• a: 12.9092 ± 0.0008 Å
• b: 22.3669 ± 0.0012 Å
• c: 18.0189 ± 0.0011 Å
• α: 90°
• β: 101.288 ± 0.002°
• γ: 90°
• Cell volume: 5102.1 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No