Information card for entry 7119975

Structure parameters

• Formula: C72 H52 N4 O4 S2
• Calculated formula: C72 H52 N4 O4 S2
• 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: 10.5479 ± 0.0011 Å
• b: 12.3384 ± 0.0013 Å
• c: 16.2391 ± 0.0017 Å
• α: 82.196 ± 0.006°
• β: 72.123 ± 0.005°
• γ: 64.915 ± 0.005°
• Cell volume: 1821.6 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2158
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No