Information card for entry 1551450

Structure parameters

• Formula: C46 H30
• Calculated formula: C46 H30
• SMILES: c1(c2cc3ccccc3cc2c(c2cc3ccccc3cc12)c1ccc(cc1)c1ccccc1)c1ccc(cc1)c1ccccc1
• 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: 9.5942 ± 0.0014 Å
• b: 27.26 ± 0.004 Å
• c: 12.3336 ± 0.0018 Å
• α: 90°
• β: 103.662 ± 0.004°
• γ: 90°
• Cell volume: 3134.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1314
• 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: No
• Has Fobs: No