Information card for entry 1571550

Structure parameters

• Formula: C26 H44 N2 O4 S3
• Calculated formula: C26 H44 N2 O4 S3
• SMILES: S(SSN1C(CC(OC(=O)C(=C)C)CC1(C)C)(C)C)N1C(CC(OC(=O)C(=C)C)CC1(C)C)(C)C
• Title of publication: BiTEMPS methacrylate dynamic covalent cross-linker providing rapid reprocessability and extrudability of covalent adaptable networks: high-yield synthesis with strong selectivity for disulfide linkages
• Authors of publication: Debsharma, Tapas; Purwanto, Nathan S.; Fenimore, Logan M.; Mitchell, Sarah; Kennedy, Jayme; Torkelson, John M.
• Journal of publication: Polymer Chemistry
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 2167 - 2176
• a: 12.49888 ± 0.00012 Å
• b: 12.16712 ± 0.00012 Å
• c: 19.36765 ± 0.00017 Å
• α: 90°
• β: 91.5744 ± 0.0008°
• γ: 90°
• Cell volume: 2944.23 ± 0.05 ų
• Cell temperature: 99.99 ± 0.13 K
• Ambient diffraction temperature: 99.99 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No