Information card for entry 1515282

Structure parameters

• Formula: C34 H28 S2
• Calculated formula: C34 H28 S2
• SMILES: Cc1cc(C)cc(c1c1c2cc3c(c(c4c3ccs4)c3c(C)cc(cc3C)C)cc2c2c1scc2)C
• 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: 7.9092 ± 0.0014 Å
• b: 8.0857 ± 0.0014 Å
• c: 10.8326 ± 0.0019 Å
• α: 91.725 ± 0.004°
• β: 107.227 ± 0.004°
• γ: 105.087 ± 0.004°
• Cell volume: 634.55 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1513692
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No