Information card for entry 4129803

Structure parameters

• Common name: BETA
• Formula: C46 H26
• Calculated formula: C46 H26
• SMILES: c1ccc(c(c1)C#Cc1c2ccccc2cc2cc3ccccc3cc12)C#Cc1c2ccccc2cc2cc3ccccc3cc12
• 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: 20.5497 ± 0.0014 Å
• b: 13.1892 ± 0.0009 Å
• c: 14.0762 ± 0.001 Å
• α: 90°
• β: 130.172 ± 0.0008°
• γ: 90°
• Cell volume: 2915.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No