Information card for entry 1549962

Structure parameters

• Formula: C34 H24 N4 O8
• Calculated formula: C34 H24 N4 O8
• SMILES: O=C1N(C(CC)CC)C(=O)c2cc(N(=O)=O)c3c4c2c1cc(N(=O)=O)c4c1ccc2C(=O)N(C(=O)c4ccc3c1c24)C(CC)CC.O.O
• Title of publication: Singlet fission in self-assembled PDI nanocrystals.
• Authors of publication: Schierl, Christoph; Niazov-Elkan, Angelica; Shimon, Linda J. W.; Feldman, Yishay; Rybtchinski, Boris; Guldi, Dirk M.
• Journal of publication: Nanoscale
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 43
• Pages of publication: 20147 - 20154
• a: 24.7983 ± 0.0002 Å
• b: 10.6757 ± 0.0001 Å
• c: 12.3066 ± 0.0001 Å
• α: 90°
• β: 101.737 ± 0.001°
• γ: 90°
• Cell volume: 3189.92 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.2421
• Weighted residual factors for all reflections included in the refinement: 0.2455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No