Information card for entry 7232988

Structure parameters

• Formula: C62.71 H57.43 Br2 Cl3.43 N4 O
• Calculated formula: C62.713 H57.426 Br2 Cl3.426 N4 O
• Title of publication: fs-ps Exciton dynamics in a stretched tetraphenylsquaraine polymer
• Authors of publication: Schreck, Maximilian Hubert; Breitschwerdt, Lena; Marciniak, Henning; Holzapfel, Marco; Schmidt, David; Wuerthner, Frank; Lambert, Christoph
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2019
• a: 12.3578 ± 0.0005 Å
• b: 19.6171 ± 0.0008 Å
• c: 24.1612 ± 0.0009 Å
• α: 90°
• β: 93.8074 ± 0.0018°
• γ: 90°
• Cell volume: 5844.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No