Information card for entry 7119319

Structure parameters

• Common name: cocrystal 3(HBT)
• Chemical name: [tris(S,S-dioxides)-trithiasumanene)](1,2,6,7,11,12-hexabutoxytriphenylene)
• Formula: C84 H114 O18 S3
• Calculated formula: C84 H114 O18 S3
• SMILES: c12c3c4c5c6c1c1c(c(c2S(=O)(=O)c3c(c(c4S(=O)(=O)c5c(c(c6S1(=O)=O)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC.c12c(c3c(c4c1cc(c(c4)OCCCC)OCCCC)cc(c(c3)OCCCC)OCCCC)cc(c(c2)OCCCC)OCCCC
• Title of publication: Tris(S,S-dioxide)-trithiasumanene: strong fluorescence and cocrystal with 1,2,6,7,10,11-hexabutoxytriphenylene.
• Authors of publication: Hou, Xueqing; Zhu, Yongtao; Qin, Yunke; Chen, Lichuan; Li, Xuexiang; Zhang, Hao-Li; Xu, Wei; Zhu, Daoben; Shao, Xiangfeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1546 - 1549
• a: 10.542 ± 0.002 Å
• b: 12.791 ± 0.003 Å
• c: 15.052 ± 0.003 Å
• α: 97.91 ± 0.03°
• β: 98.81 ± 0.03°
• γ: 96.16 ± 0.03°
• Cell volume: 1969.5 ± 0.8 ų
• Cell temperature: 77 ± 1 K
• Ambient diffraction temperature: 77 ± 1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.95382 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No