Information card for entry 4133709

Structure parameters

• Formula: C29 H20 Al Br3 N2 O3 Si
• Calculated formula: C29 H20 Al Br3 N2 O3 Si
• SMILES: Brc1c2O[Al]34(Oc5c([Si](C)(c2ccc1)c1c(O3)c(Br)ccc1)cccc5Br)[n]1ccccc1c1[n]4cccc1
• Title of publication: Synthesis of Cage-Shaped Aluminum Aryloxides: Efficient Lewis Acid Catalyst for Stereoselective Glycosylation Driven by Flexible Shift of Four- to Five-Coordination.
• Authors of publication: Tanaka, Daiki; Kadonaga, Yuichiro; Manabe, Yoshiyuki; Fukase, Koichi; Sasaya, Shota; Maruyama, Hikaru; Nishimura, Sota; Yanagihara, Mayu; Konishi, Akihito; Yasuda, Makoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 44
• Pages of publication: 17466 - 17471
• a: 24.586 ± 0.003 Å
• b: 10.5567 ± 0.001 Å
• c: 20.865 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5415.4 ± 1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No