Information card for entry 7125910

Structure parameters

• Formula: C67.57 H98.78 Br0.36 Mg2 O12
• Calculated formula: C67.568 H95.494 Br0.358 Mg2 O12
• Title of publication: Stabilization of Grignard reagents by a pillar[5]arene host - Schlenk equilibria and Grignard reactions.
• Authors of publication: Shen, Lingyi; Zhao, Yanxia; Dai, Dihua; Yang, Ying-Wei; Wu, Biao; Yang, Xiao-Juan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1381 - 1384
• a: 13.565 ± 0.003 Å
• b: 12.45 ± 0.003 Å
• c: 20.554 ± 0.004 Å
• α: 90°
• β: 107.915 ± 0.003°
• γ: 90°
• Cell volume: 3302.9 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No