Information card for entry 1504827

Structure parameters

• Formula: C32 H18 O2 S4
• Calculated formula: C32 H18 O2 S4
• SMILES: s1c(c2oc(c3oc(c4c3cccc4)c3sc(cc3)c3sccc3)c3c2cccc3)ccc1c1sccc1
• 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: 9.842 ± 0.005 Å
• b: 5.413 ± 0.003 Å
• c: 22.998 ± 0.011 Å
• α: 90°
• β: 92.559 ± 0.006°
• γ: 90°
• Cell volume: 1224 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.2318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No