Information card for entry 4130869

Structure parameters

• Formula: C28 H14 B2 N2 O8 S2
• Calculated formula: C28 H14 B2 N2 O8 S2
• SMILES: [B]12(c3cc4C(c5cc([B]67[N](CC(=O)O6)(CC(=O)O7)C)sc5c4s3)(CC(CCCC)CC)CC(CC)CCCC)[N](CC(=O)O2)(CC(=O)O1)C
• 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: 7.2433 ± 0.0016 Å
• b: 20.504 ± 0.004 Å
• c: 27.708 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4115.1 ± 1.4 ų
• Cell temperature: 150.01 ± 0.11 K
• Ambient diffraction temperature: 150.01 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.3032
• Residual factor for significantly intense reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.3127
• Weighted residual factors for all reflections included in the refinement: 0.4249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No