Information card for entry 4125746

Structure parameters

• Formula: C44 H34 N2 O4
• Calculated formula: C44 H34 N2 O4
• SMILES: c1c2c3c(ccc4c3c(c1)c1ccc3c5c(ccc4c15)C(=O)N(C3=O)C(CC)CC)c1ccc3c4c(ccc2c14)C(=O)N(C3=O)C(CC)CC
• Title of publication: Direct Observation of a Charge-Transfer State Preceding High-Yield Singlet Fission in Terrylenediimide Thin Films.
• Authors of publication: Margulies, Eric A.; Logsdon, Jenna L.; Miller, Claire E.; Ma, Lin; Simonoff, Ethan; Young, Ryan M.; Schatz, George C.; Wasielewski, Michael R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 2
• Pages of publication: 663 - 671
• a: 22.34 ± 0.0012 Å
• b: 16.695 ± 0.0009 Å
• c: 8.3236 ± 0.0004 Å
• α: 90°
• β: 103.833 ± 0.002°
• γ: 90°
• Cell volume: 3014.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No