Information card for entry 4003859

Structure parameters

• Formula: C26 H30 N2 O2 S2
• Calculated formula: C26 H30 N2 O2 S2
• 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: 8.8931 ± 0.0004 Å
• b: 10.3264 ± 0.0005 Å
• c: 14.3451 ± 0.0007 Å
• α: 103.923 ± 0.003°
• β: 92.734 ± 0.003°
• γ: 106.388 ± 0.003°
• Cell volume: 1217.22 ± 0.1 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299.46 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No