Information card for entry 4133074

Structure parameters

• Formula: C21 H19 N O4 S3
• Calculated formula: C21 H19 N O4 S3
• SMILES: S([C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]1Cc1ccccc1)C(=S)SCCC(=O)O.S([C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]1Cc1ccccc1)C(=S)SCCC(=O)O
• Title of publication: Discrete and Stereospecific Oligomers Prepared by Sequential and Alternating Single Unit Monomer Insertion.
• Authors of publication: Huang, Zixuan; Noble, Benjamin B.; Corrigan, Nathaniel; Chu, Yingying; Satoh, Kotaro; Thomas, Donald S.; Hawker, Craig J.; Moad, Graeme; Kamigaito, Masami; Coote, Michelle L.; Boyer, Cyrille; Xu, Jiangtao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 41
• Pages of publication: 13392 - 13406
• a: 19.557 ± 0.004 Å
• b: 5.417 ± 0.0011 Å
• c: 21.739 ± 0.004 Å
• α: 90°
• β: 102.53 ± 0.03°
• γ: 90°
• Cell volume: 2248.2 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.3022
• Residual factor for significantly intense reflections: 0.1801
• Weighted residual factors for significantly intense reflections: 0.4042
• Weighted residual factors for all reflections included in the refinement: 0.4696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No