Information card for entry 1551452

Structure parameters

• Formula: C26 H16 S2
• Calculated formula: C26 H16 S2
• SMILES: c1ccc(s1)c1c2c(c(c3cccs3)c3c1cccc3)cc1ccccc1c2
• Title of publication: A transferable model for singlet-fission kinetics
• Authors of publication: Shane R. Yost; Jiye Lee; Mark W. B. Wilson; Tony Wu; David P. McMahon; Rebecca R. Parkhurst; Nicholas J. Thompson; Daniel N. Congreve; Akshay Rao; Kerr Johnson; Matthew Y. Sfeir; Moungi G. Bawendi; Timothy M. Swager; Richard H. Friend; Marc A. Baldo; Troy Van Voorhis
• Journal of publication: Nature Chemistry
• Year of publication: 2014
• Journal volume: 6
• Pages of publication: 492 - 497
• a: 14.8532 ± 0.0014 Å
• b: 17.3921 ± 0.0015 Å
• c: 7.2295 ± 0.0007 Å
• α: 90°
• β: 90.676 ± 0.002°
• γ: 90°
• Cell volume: 1867.5 ± 0.3 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: 0.0628
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No