Information card for entry 1518950

Structure parameters

• Formula: C42 H42 N2 S4
• Calculated formula: C42 H42 N2 S4
• Title of publication: A divergent route to core- and peripherally functionalized diazacoronenes that act as colorimetric and fluorescence proton sensors
• Authors of publication: He, Bo; Dai, Jing; Zherebetskyy, Danylo; Chen, Teresa L.; Zhang, Benjamin A.; Teat, Simon J.; Zhang, Qichun; Wang, Linwang; Liu, Yi
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 3180
• a: 43.2109 ± 0.0016 Å
• b: 43.2109 ± 0.0016 Å
• c: 5.0578 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8178.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No