Information card for entry 4036708

Structure parameters

• Formula: C40 H38 S
• Calculated formula: C40 H38 S
• SMILES: s1c(cc2c(c3c(c12)cc1c(c2c(c1c1c(cc(cc1C)C)C)cccc2)c3)c1c(cc(cc1C)C)C)CCCC
• Title of publication: Synthesis and Characterization of Two Unsymmetrical Indenofluorene Analogues: Benzo[5,6]-s-indaceno[1,2-b]thiophene and Benzo[5,6]-s-indaceno[2,1-b]thiophene.
• Authors of publication: Marshall, Jonathan L.; O'Neal, Nathaniel J; Zakharov, Lev N.; Haley, Michael M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3674 - 3680
• a: 17.8322 ± 0.0005 Å
• b: 8.1594 ± 0.0002 Å
• c: 21.3798 ± 0.0006 Å
• α: 90°
• β: 98.114 ± 0.002°
• γ: 90°
• Cell volume: 3079.62 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No