Information card for entry 4130870

Structure parameters

• Formula: C44 H69 B2 N3 O8 S2
• Calculated formula: C44 H69 B2 N3 O8 S2
• SMILES: s1c(c(cc1c1sc(c(c1)CCCCCCCCCCCC)[B]12OC(=O)C[N]2(C)CC(=O)O1)CCCCCCCCCCCC)[B]12OC(=O)C[N]2(C)CC(=O)O1.N#CC
• Title of publication: A General Protocol for the Polycondensation of Thienyl N-Methyliminodiacetic Acid Boronate Esters To Form High Molecular Weight Copolymers.
• Authors of publication: Carrillo, Josue Ayuso; Turner, Michael L.; Ingleson, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13361 - 13368
• a: 8.286 ± 0.0002 Å
• b: 10.6177 ± 0.0004 Å
• c: 28.689 ± 0.0011 Å
• α: 82.158 ± 0.003°
• β: 83.815 ± 0.003°
• γ: 69.036 ± 0.003°
• Cell volume: 2330.15 ± 0.15 ų
• Cell temperature: 150.02 ± 0.13 K
• Ambient diffraction temperature: 150.02 ± 0.13 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No