Information card for entry 4129802

Structure parameters

• Common name: BETX
• Formula: C70 H58 O
• Calculated formula: C70 H58 O
• Title of publication: Singlet Fission in a Covalently Linked Cofacial Alkynyltetracene Dimer.
• Authors of publication: Korovina, Nadezhda V.; Das, Saptaparna; Nett, Zachary; Feng, Xintian; Joy, Jimmy; Haiges, Ralf; Krylov, Anna I.; Bradforth, Stephen E.; Thompson, Mark E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 2
• Pages of publication: 617 - 627
• a: 11.3862 ± 0.0002 Å
• b: 21.3855 ± 0.0003 Å
• c: 21.4813 ± 0.0003 Å
• α: 82.214 ± 0.001°
• β: 82.982 ± 0.001°
• γ: 78.224 ± 0.001°
• Cell volume: 5049.24 ± 0.14 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: 0.0838
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No