Information card for entry 2239906

Structure parameters

• Chemical name: 2,9-Diphenyl-17λ^6^-thiatetracyclo[8.7.0.0^3,8^.0^11,16^]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene-17,17-dione
• Formula: C28 H18 O2 S
• Calculated formula: C28 H18 O2 S
• SMILES: c12ccccc1c(c1c(c2c2ccccc2)c2ccccc2S1(=O)=O)c1ccccc1
• Title of publication: Crystal structure of 2,9-diphenyl-17λ^6^-thiatetracyclo[8.7.0.0^3,8^.0^11,16^]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene-17,17-dione
• Authors of publication: Gopinath, S.; Narayanan, P.; Sethusankar, K.; Nandakumar, Meganathan; Mohanakrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1013 - o1014
• a: 9.9374 ± 0.0002 Å
• b: 16.1534 ± 0.0004 Å
• c: 13.053 ± 0.0003 Å
• α: 90°
• β: 100.308 ± 0.001°
• γ: 90°
• Cell volume: 2061.49 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes