Information card for entry 7128259

Structure parameters

• Formula: C53.5 H34 N8 S4
• Calculated formula: C53.5 H34 N8 S4
• SMILES: s1nc2c3c4c5c6c(c7c(c5c5c8c9c(c%10c(c%11nsnc%11cc%10)c48)cc(cc9c4c5c5nsnc5cc4)C(C)(C)C)c4nsnc4cc7)cc(cc6c3ccc2n1)C(C)(C)C.c1c(cccc1)C
• 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: 24.74 ± 0.08 Å
• b: 8.05 ± 0.02 Å
• c: 25.1 ± 0.09 Å
• α: 90°
• β: 94.46 ± 0.06°
• γ: 90°
• Cell volume: 4984 ± 3 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No