Information card for entry 1557917

Structure parameters

• Chemical name: TDIC15
• Formula: C207.72 H199.72 N8 O16
• Calculated formula: C207.766 H199.812 N8 O16
• Title of publication: Spin Dynamics of Quintet and Triplet States Resulting from Singlet Fission in Oriented Terrylenediimide and Quaterrylenediimide Films
• Authors of publication: Bae, Youn Jue; Zhao, Xingang; Kryzaniak, Matthew D.; Nagashima, Hiroki; Strzalka, Joseph; Zhang, Qingteng; Wasielewski, Michael R.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• a: 14.6569 ± 0.0014 Å
• b: 15.3071 ± 0.0012 Å
• c: 24.9808 ± 0.0012 Å
• α: 89.021 ± 0.005°
• β: 79.724 ± 0.007°
• γ: 74.797 ± 0.008°
• Cell volume: 5319.1 ± 0.7 ų
• Cell temperature: 250.01 ± 0.1 K
• Ambient diffraction temperature: 250.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2732
• Residual factor for significantly intense reflections: 0.2192
• Weighted residual factors for significantly intense reflections: 0.5346
• Weighted residual factors for all reflections included in the refinement: 0.5682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.942
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No