Information card for entry 2019537

Structure parameters

• Chemical name: 2,2'-Bi[benzo[<i>b</i>]thiophene]
• Formula: C16 H10 S2
• Calculated formula: C16 H10 S2
• SMILES: c1ccc2c(c1)sc(c2)c1cc2c(s1)cccc2
• Title of publication: 2,2'-Bi[benzo[<i>b</i>]thiophene]: an unexpected isolation of the benzo[<i>b</i>]thiophene dimer
• Authors of publication: Cheung, Eugene Y.; Pennington, Lewis D.; Bartberger, Michael D.; Staples, Richard J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 547 - 549
• a: 5.8415 ± 0.0001 Å
• b: 7.6197 ± 0.0001 Å
• c: 14.2782 ± 0.0002 Å
• α: 76.286 ± 0.001°
• β: 81.118 ± 0.001°
• γ: 88.699 ± 0.001°
• Cell volume: 609.944 ± 0.016 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes