Information card for entry 7123257

Structure parameters

• Formula: C34 H26 N4 O S
• Calculated formula: C34 H26 N4 O 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: 17.3663 ± 0.0009 Å
• b: 15.3052 ± 0.0005 Å
• c: 10.2855 ± 0.0005 Å
• α: 90°
• β: 105.704 ± 0.005°
• γ: 90°
• Cell volume: 2631.8 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2318
• Weighted residual factors for all reflections included in the refinement: 0.2398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No