Information card for entry 7126491

Structure parameters

• Common name: dPyr PDI
• Chemical name: dipyrrolodine perylene diimide
• Formula: C32 H24 N4 O4
• Calculated formula: C32 H24 N4 O4
• SMILES: C1CCCN1c1cc2c3c4c1c1ccc5c6c1c(c(N1CCCC1)cc6C(=O)NC5=O)c4ccc3C(=O)NC2=O
• Title of publication: Crystal structure and orientation of organic semiconductor thin films by microcrystal electron diffraction and grazing-incidence wide-angle X-ray scattering.
• Authors of publication: Levine, Andrew M.; Bu, Guanhong; Biswas, Sankarsan; Tsai, Esther H. R.; Braunschweig, Adam B.; Nannenga, Brent L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 30
• Pages of publication: 4204 - 4207
• a: 22.05 ± 0.004 Å
• b: 10.76 ± 0.002 Å
• c: 9.34 ± 0.002 Å
• α: 90 ± 0.03°
• β: 101.29 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 2173.1 ± 0.8 ų
• Cell temperature: 77 K
• Ambient diffraction temperature: 77 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: 0.2355
• Residual factor for significantly intense reflections: 0.1991
• Weighted residual factors for significantly intense reflections: 0.4813
• Weighted residual factors for all reflections included in the refinement: 0.5085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.423
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No