Information card for entry 2241819

Structure parameters

• Common name: 14-Phenyl-10-thiapentacyclo[11.8.0.0^3,11^.0^4,9^.0^15,20^]\ henicosa-1,3(11),4(9),57,12,14,16,18,20-decaene
• Chemical name: 7-Phenylanthra[2,3-<i>b</i>]benzo[<i>d</i>]thiophene
• Formula: C26 H16 S
• Calculated formula: C26 H16 S
• SMILES: c12cc3c(c4c(cccc4)s3)cc1cc1ccccc1c2c1ccccc1
• 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: 12.2159 ± 0.0008 Å
• b: 33.1138 ± 0.0004 Å
• c: 8.8993 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3599.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes