Information card for entry 7119321

Structure parameters

• Formula: C46 H46 O2 S2
• Calculated formula: C46 H46 O2 S2
• SMILES: s1c2c(c3c(OCCCCCCCC)c4sc5c(c4c(OCCCCCCCC)c13)c1cccc3cccc5c13)c1cccc3cccc2c13
• Title of publication: Diacenaphthylene-fused benzo[1,2-b:4,5-b']dithiophenes: polycyclic heteroacenes containing full-carbon five-membered aromatic rings.
• Authors of publication: Wu, Hongzhuo; Fang, Renren; Tao, Jingwei; Wang, Deliang; Qiao, Xiaolan; Yang, Xiaodi; Hartl, František; Li, Hongxiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 751 - 754
• a: 13.094 ± 0.0007 Å
• b: 14.5388 ± 0.0008 Å
• c: 20.6868 ± 0.0012 Å
• α: 76.383 ± 0.002°
• β: 82.589 ± 0.001°
• γ: 80.352 ± 0.002°
• Cell volume: 3756.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.166
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No