Information card for entry 1543327

Structure parameters

• Formula: C46 H52 S2 Si2
• Calculated formula: C46 H52 S2 Si2
• SMILES: s1c2c3c(c(c2c2c1cccc2)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1c2sc4c(c2c(c1c3)C#C[Si](C(C)C)(C(C)C)C(C)C)cccc4
• Title of publication: Indacenodibenzothiophenes: synthesis, optoelectronic properties and materials applications of molecules with strong antiaromatic character
• Authors of publication: Marshall, Jonathan L.; Uchida, Kazuyuki; Frederickson, Conerd K.; Schütt, Christian; Zeidell, Andrew M.; Goetz, Katelyn P.; Finn, Tristan W.; Jarolimek, Karol; Zakharov, Lev N.; Risko, Chad; Herges, Rainer; Jurchescu, Oana D.; Haley, Michael M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5547
• a: 8.041 ± 0.003 Å
• b: 11.32 ± 0.004 Å
• c: 12.549 ± 0.005 Å
• α: 106.204 ± 0.011°
• β: 106.976 ± 0.009°
• γ: 99.176 ± 0.011°
• Cell volume: 1012.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No