Information card for entry 2222698

Structure parameters

• Common name: Cycloocta[l,2-<i>b</i>:4,3-<i>b</i>':5,6-<i>b</i>'':8,7- <i>b</i>''']tetrathionaphthene benzene sesquisolvate
• Chemical name: 1(2,3),2(3,2),3(2,3),4(3,2)-\ Tetrakis(1-benzothiophena)cyclotetraphane benzene sesquisolvate
• Formula: C41 H25 S4
• Calculated formula: C41 H25 S4
• SMILES: c1ccc2c(c1)sc1=c3sc4c(c3=c3c(=c5c(=c21)c1ccccc1s5)sc1c3cccc1)cccc4.c1ccccc1.c1ccccc1
• Title of publication: 1(2,3),2(3,2),3(2,3),4(3,2)-Tetrakis(1-benzothiophena)cyclotetraphane benzene sesquisolvate
• Authors of publication: Wang, Zhi-Hua; Shi, Jian-Wu; Zhu, Sheng; Wang, Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1841
• a: 9.5167 ± 0.001 Å
• b: 13.3035 ± 0.0014 Å
• c: 13.9186 ± 0.0015 Å
• α: 65.674 ± 0.001°
• β: 84.646 ± 0.001°
• γ: 81.955 ± 0.001°
• Cell volume: 1588.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes