Information card for entry 7127511

Structure parameters

• Formula: C58 H38 O4
• Calculated formula: C58 H38 O4
• SMILES: o1c2c(c3c1cccc3)c1c3c4c(c5oc6c(c5c3c3c5c1c1c7c(oc1c1c5c(c5oc8c(c35)cccc8)cc(c1)C(C)(C)C)cccc7)cccc6)cc(C(C)(C)C)cc24
• Title of publication: Furan-containing double tetraoxa[7]helicene and its radical cation.
• Authors of publication: Chang, Hao; Liu, Haoliang; Dmitrieva, Evgenia; Chen, Qiang; Ma, Ji; He, Piao; Liu, Pengcai; Popov, Alexey A.; Cao, Xiao-Yu; Wang, Xiao-Ye; Zou, Yingping; Narita, Akimitsu; Müllen, Klaus; Peng, Hongjian; Hu, Yunbin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 96
• Pages of publication: 15181 - 15184
• a: 11.14 ± 0.004 Å
• b: 13.27 ± 0.003 Å
• c: 16.669 ± 0.005 Å
• α: 98.91 ± 0.01°
• β: 90.453 ± 0.007°
• γ: 99.668 ± 0.007°
• Cell volume: 2398.4 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0992
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No