Information card for entry 4135296

Structure parameters

• Formula: C116 H112 N8 O8 S16
• Calculated formula: C116 H112 N8 O8 S16
• Title of publication: Ratiometric Turn-On Fluorophore Displacement Ensembles for Nitroaromatic Explosives Detection
• Authors of publication: Lee, Ji Yoon; Root, Harrison D.; Ali, Rashid; An, Won; Lynch, Vincent M.; Bähring, Steffen; Kim, In Su; Sessler, Jonathan L.; Park, Jung Su
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 20.4388 ± 0.0003 Å
• b: 20.4388 ± 0.0003 Å
• c: 31.2788 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13066.5 ± 0.3 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No