Information card for entry 7128260

Structure parameters

• Formula: C52 H32 Cl6 N8 O0 S4
• Calculated formula: C52 H32 Cl6 N8 S4
• SMILES: s1nc2ccc3c4cc(cc5c6ccc7nsnc7c6c6c(c45)c(c3c2n1)c1c2c6c3c(c4c2c(c2c1c1nsnc1cc2)cc(c4)C(C)(C)C)ccc1nsnc31)C(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: X-shaped thiadiazole-containing double [7]heterohelicene with strong chiroptical response and π-stacked homochiral assembly.
• Authors of publication: Hong, Juan; Xiao, Xuxian; Liu, Haoliang; Fu, Lin; Wang, Xin-Chang; Zhou, Long; Wang, Xiao-Ye; Qiu, Zijie; Cao, Xiao-Yu; Narita, Akimitsu; Müllen, Klaus; Hu, Yunbin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 45
• Pages of publication: 5566 - 5569
• a: 12.6199 ± 0.0003 Å
• b: 12.6719 ± 0.0003 Å
• c: 16.2469 ± 0.0003 Å
• α: 89.862 ± 0.001°
• β: 78.768 ± 0.001°
• γ: 73.099 ± 0.001°
• Cell volume: 2434.27 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.172
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2369
• Weighted residual factors for all reflections included in the refinement: 0.2898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No