Information card for entry 1518717

Structure parameters

• Formula: C18 H27 B Br N O5 S
• Calculated formula: C18 H27 B Br N O5 S
• SMILES: Brc1sc(cc1CCCCCC)[B]12OC(=O)C[N]2(CC(=O)O1)C.O=C(C)C
• Title of publication: Thienyl MIDA Boronate Esters as Highly Effective Monomers for Suzuki‒Miyaura Polymerization Reactions
• Authors of publication: Carrillo, Josué Ayuso; Ingleson, Michael J.; Turner, Michael L.
• Journal of publication: Macromolecules
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 4
• Pages of publication: 979
• a: 9.483 ± 0.0019 Å
• b: 13.115 ± 0.003 Å
• c: 17.336 ± 0.004 Å
• α: 90.88 ± 0.03°
• β: 99.38 ± 0.03°
• γ: 91.32 ± 0.03°
• Cell volume: 2126.3 ± 0.8 ų
• Cell temperature: 150.02 ± 0.1 K
• Ambient diffraction temperature: 150.02 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.2505
• Weighted residual factors for all reflections included in the refinement: 0.2668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No