Information card for entry 4032666

Structure parameters

• Formula: C104 H70 Cl4 O9
• Calculated formula: C104 H70 Cl4 O9
• SMILES: COc1c2c3ccccc3c3c1oc1c3c3ccccc3c(c1OC)c1ccc(cc1)c1ccc(cc1)c1c(OC)c3c(c4c1cccc4)c1c(o3)c(c(c3c1cccc3)c1ccc(cc1)c1ccc(cc1)c1c(OC)c3c(c4c1cccc4)c1c(o3)c(c(c3c1cccc3)c1ccc(cc1)c1ccc2cc1)OC)OC.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis and Structures of Zigzag Shaped [12]Cyclo-p-phenylene Composed of Dinaphthofuran Units and Biphenyl Units.
• Authors of publication: Shouda, Takaaki; Nakanishi, Kentaro; Sasamori, Takahiro; Tokitoh, Norihiro; Kuramochi, Kouji; Tsubaki, Kazunori
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 11.1137 ± 0.0002 Å
• b: 36.5155 ± 0.0008 Å
• c: 19.991 ± 0.0005 Å
• α: 90°
• β: 96.49 ± 0.001°
• γ: 90°
• Cell volume: 8060.8 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2571
• Weighted residual factors for all reflections included in the refinement: 0.2717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No