Information card for entry 1504826

Structure parameters

• Formula: C38 H38 O9
• Calculated formula: C38 H38 O9
• SMILES: c1(cc(c(c(c1)OC)OC)OC)c1c2c(c(o1)c1c3c(c(o1)c1cc(c(c(c1)OC)OC)OC)cccc3)cccc2.O1CCCC1
• Title of publication: Highly electron-donating 3,3'-diaryl-1,1'-bi(isobenzofuran)s synthesized by photochemical exocyclic [2 + 2 + 2] cycloaddition.
• Authors of publication: Zhang, Hongyu; Wakamiya, Atsushi; Yamaguchi, Shigehiro
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 3591 - 3594
• a: 9.357 ± 0.005 Å
• b: 12.657 ± 0.006 Å
• c: 14.014 ± 0.007 Å
• α: 71.596 ± 0.017°
• β: 83.61 ± 0.02°
• γ: 88.76 ± 0.02°
• Cell volume: 1564.9 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1178
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No