Information card for entry 8000284

Structure parameters

• Formula: C31 H30 B F2 N3 S
• Calculated formula: C31 H30 B F2 N3 S
• Title of publication: High-Throughput Single-Molecule Spectroscopy Resolves the Conformational Isomers of BODIPY Chromophores.
• Authors of publication: Sansalone, Lorenzo; Zhang, Yang; Mazza, Mercedes M. A.; Davis, Janel L.; Song, Ki-Hee; Captain, Burjor; Zhang, Hao F.; Raymo, Françisco M
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2019
• Pages of publication: 6807 - 6812
• a: 10.8426 ± 0.0005 Å
• b: 21.9098 ± 0.0011 Å
• c: 11.8473 ± 0.0006 Å
• α: 90°
• β: 106.849 ± 0.001°
• γ: 90°
• Cell volume: 2693.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.053
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No