Information card for entry 4135295

Structure parameters

• Formula: C136 H120 N8 O8 S16
• Calculated formula: C136 H120 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: 17.7127 ± 0.0009 Å
• b: 20.83 ± 0.0011 Å
• c: 23.3893 ± 0.0012 Å
• α: 77.227 ± 0.004°
• β: 73.33 ± 0.005°
• γ: 66.176 ± 0.005°
• Cell volume: 7507.8 ± 0.7 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.1223
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No