Information card for entry 1515280

Structure parameters

• Formula: C42 H32 S2
• Calculated formula: C42 H32 S2
• SMILES: Cc1cc(C)c(c(c1)C)c1c2sc3c(c2c2c1cc1c4c5ccccc5sc4c(c1c2)c1c(C)cc(cc1C)C)cccc3
• Title of publication: Synthesis and Properties of Fully-Conjugated Indacenedithiophenes.
• Authors of publication: Young, Brian S.; Chase, Daniel T.; Marshall, Jonathan L.; Vonnegut, Chris L.; Zakharov, Lev N.; Haley, Michael M.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1008 - 1014
• a: 14.4327 ± 0.0005 Å
• b: 11.8497 ± 0.0004 Å
• c: 8.9975 ± 0.0003 Å
• α: 90°
• β: 94.02 ± 0.001°
• γ: 90°
• Cell volume: 1534.99 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1513690
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No