Information card for entry 1518949

Structure parameters

• Formula: C46 H46 N2 S2
• Calculated formula: C46 H46 N2 S2
• 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: 23.6399 ± 0.0019 Å
• b: 5.207 ± 0.0003 Å
• c: 15.042 ± 0.001 Å
• α: 90°
• β: 107.545 ± 0.005°
• γ: 90°
• Cell volume: 1765.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0986
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No