Information card for entry 7119976

Structure parameters

• Chemical name: N,N'-bis(2,6-diisopropylphenyl)-4,13-bis(dimethylamino)- benzo[a,j]coronene-1,8,9,16-tetracarboxylic acid bisimide
• Formula: C64 H56 N4 O4
• Calculated formula: C64 H56 N4 O4
• Title of publication: Rearrangement of an aniline linked perylene bisimide under acidic conditions and visible to near-infrared emission from intramolecular charge-transfer state of its fused derivatives
• Authors of publication: Kojima, Mitsuru; Tamoto, Akira; Aratani, Naoki; Yamada, Hiroko
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.9335 ± 0.0009 Å
• b: 13.6371 ± 0.0012 Å
• c: 22.866 ± 0.002 Å
• α: 90°
• β: 98.801 ± 0.002°
• γ: 90°
• Cell volume: 3369.2 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.21
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No