Information card for entry 2220730

Structure parameters

• Chemical name: 1,3-Dimethylbenzo[<i>b</i>]dibenzothiophene
• Formula: C18 H14 S
• Calculated formula: C18 H14 S
• SMILES: c12ccccc1c1cc3cc(cc(c3cc1s2)C)C
• Title of publication: 1,3-Dimethylbenzo[<i>b</i>]dibenzothiophene
• Authors of publication: Umarani, P. R.; Marx, A.; Dhayalan, V.; Mohanakrishnan, A. K.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o440
• a: 10.0219 ± 0.0003 Å
• b: 5.8692 ± 0.0005 Å
• c: 22.8554 ± 0.0005 Å
• α: 90°
• β: 99.787 ± 0.001°
• γ: 90°
• Cell volume: 1324.8 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes