Information card for entry 4125747

Structure parameters

• Chemical name: hPhTDIc8
• Formula: C74 H62 N2 O4
• Calculated formula: C74 H62 N2 O4
• 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: 36.0857 ± 0.0014 Å
• b: 4.8422 ± 0.0002 Å
• c: 32.6994 ± 0.0012 Å
• α: 90°
• β: 111.586 ± 0.002°
• γ: 90°
• Cell volume: 5313 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 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: 0.1057
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No