Information card for entry 7123258

Structure parameters

• Formula: C35 H28 N4 O2 S
• Calculated formula: C35 H26 N4 O2 S
• Title of publication: Emission enhancement and high sensitivity of a π-conjugated dye towards pressure: the synergistic effect of supramolecular interactions and H-aggregation
• Authors of publication: Sun, Zhanghua; Zang, Qiguang; Luo, Qing; Lv, Chunyan; Cao, Feng; Song, Qingbao; Zhao, Ruiyang; Zhang, Yujian; Wong, Wai-Yeung
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 7.25705 ± 0.00016 Å
• b: 9.16553 ± 0.00018 Å
• c: 22.3109 ± 0.0004 Å
• α: 82.62 ± 0.0015°
• β: 86.5593 ± 0.0016°
• γ: 70.244 ± 0.002°
• Cell volume: 1384.87 ± 0.05 ų
• Cell temperature: 99.9 ± 0.8 K
• Ambient diffraction temperature: 99.9 ± 0.8 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: 0.0368
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No