Information card for entry 4130654

Structure parameters

• Chemical name: Me2TDPP
• Formula: C16 H12 N2 O2 S2
• Calculated formula: C16 H12 N2 O2 S2
• SMILES: s1c(C2=C3C(=C(c4cccs4)N(C)C3=O)C(=O)N2C)ccc1
• Title of publication: Singlet Fission via an Excimer-Like Intermediate in 3,6-Bis(thiophen-2-yl)diketopyrrolopyrrole Derivatives.
• Authors of publication: Mauck, Catherine M.; Hartnett, Patrick E.; Margulies, Eric A.; Ma, Lin; Miller, Claire E.; Schatz, George C.; Marks, Tobin J.; Wasielewski, Michael R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11749 - 11761
• a: 11.2356 ± 0.0009 Å
• b: 12.9918 ± 0.001 Å
• c: 11.3681 ± 0.001 Å
• α: 90°
• β: 154.939 ± 0.004°
• γ: 90°
• Cell volume: 702.9 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• 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: 0.0324
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No