Information card for entry 1505009

Structure parameters

• Formula: C33 H40 B N3 O
• Calculated formula: C33 H40 B N3 O
• SMILES: [N+](C)(C)(C)CC(=O)N/N=C/C(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ultra-Easy Access to NH2-Functionalized TSILs, Their Potential as Highly Volume-Efficient Electrophile Scavengers, and Insights into the Electronics of Girard's Reagent T, A Venerable Chemical Work Horse
• Authors of publication: Soutullo, Morgan D.; Odom, Carl I.; Salter, E. Alan; Stenson, Alexandra C.; Sykora, Richard E.; Wierzbicki, Andrzej; Davis, James H.
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 571
• a: 16.63 ± 0.002 Å
• b: 13.9808 ± 0.0015 Å
• c: 12.999 ± 0.003 Å
• α: 90°
• β: 91.48 ± 0.02°
• γ: 90°
• Cell volume: 3021.3 ± 0.9 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• 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: 0.2422
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No