Information card for entry 7245013

Structure parameters

• Formula: C34 H40 N2 O2 S2
• Calculated formula: C34 H40 N2 O2 S2
• Title of publication: Correlation of Solid-State Order to Optoelectronic Behavior in Heterocyclic Oligomers
• Authors of publication: Karunathilaka, Dilan; Rajapakse, R. M. G.; Steen, April; Sexton, Thomas More; Sparks, Nicholas; Mosely, Jacquelyn; Rheingold, Arnold L.; Hammer, Nathan I.; Tschumper, Gregory S.; Watkins, Davita
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 5.1067 ± 0.0009 Å
• b: 7.168 ± 0.0008 Å
• c: 20.766 ± 0.003 Å
• α: 80.476 ± 0.004°
• β: 86.864 ± 0.006°
• γ: 86.423 ± 0.005°
• Cell volume: 747.44 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 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: 0.0479
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No