Information card for entry 4003860

Structure parameters

• Formula: C26 H30 N2 O S3
• Calculated formula: C26 H30 N2 O S3
• Title of publication: Polymorphism and Optoelectronic Properties in Crystalline Supramolecular Polymers
• Authors of publication: Grabicki, Niklas; Dumele, Oliver; Sai, Hiroaki; Powers-Riggs, Natalia E.; Phelan, Brian T.; Sangji, M. Hussain; Chapman, Craig T.; Passarelli, James V.; Dannenhoffer, Adam J.; Wasielewski, Michael R.; Stupp, Samuel I.
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 706 - 718
• a: 4.5558 ± 0.0004 Å
• b: 15.5895 ± 0.0015 Å
• c: 34.87 ± 0.003 Å
• α: 90°
• β: 93.504 ± 0.007°
• γ: 90°
• Cell volume: 2471.9 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299.49 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: 0.0861
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No