Information card for entry 2241818

Structure parameters

• Common name: 2-(4-Methylphenyl)-17-thiatetracyclo[8.7.0.0^3,8^.0^11,16^]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
• Chemical name: 6-(<i>p</i>-Tolyl)benzo[<i>b</i>]naphtho[2,3-<i>d</i>]thiophene
• Formula: C23 H16 S
• Calculated formula: C23 H16 S
• SMILES: c12c(c3c(c4c(cccc4)s3)cc1cccc2)c1ccc(cc1)C
• Title of publication: Crystal structure of 6-(<i>p</i>-tolyl)benzo[<i>b</i>]naphtho[2,3-<i>d</i>]thiophene and of an orthorhombic polymorph of 7-phenylanthra[2,3-<i>b</i>]benzo[<i>d</i>]thiophene
• Authors of publication: Gopinath, S.; Sethusankar, K.; Stoeckli-Evans, Helen; Rafiq, Muhamad; Mohanakrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1310 - 1314
• a: 6.2404 ± 0.0003 Å
• b: 11.1725 ± 0.0006 Å
• c: 12.9987 ± 0.0007 Å
• α: 109.284 ± 0.002°
• β: 100.233 ± 0.004°
• γ: 93.925 ± 0.002°
• Cell volume: 833.9 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes