Information card for entry 4131008

Structure parameters

• Formula: C46 H24 B2 O4
• Calculated formula: C46 H24 B2 O4
• SMILES: B12Oc3ccc4ccccc4c3c3c1c(c1c4ccccc4ccc1O2)c1c2c(OB4c1c3c1c3ccccc3ccc1O4)ccc1ccccc21
• Title of publication: Synthesis, Structure, and Chiroptical Properties of a Double [7]Heterohelicene.
• Authors of publication: Wang, Xiao-Ye; Wang, Xin-Chang; Narita, Akimitsu; Wagner, Manfred; Cao, Xiao-Yu; Feng, Xinliang; Müllen, Klaus
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 39
• Pages of publication: 12783 - 12786
• a: 8.7409 ± 0.0005 Å
• b: 10.9925 ± 0.0006 Å
• c: 17.4245 ± 0.001 Å
• α: 106.582 ± 0.004°
• β: 94.206 ± 0.005°
• γ: 97.026 ± 0.005°
• Cell volume: 1582.2 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No