Information card for entry 4127670

Structure parameters

• Formula: C13 H8 F N3 O5
• Calculated formula: C13 H8 F N3 O5
• SMILES: Fc1c(N(=O)=O)cc(N(=O)=O)c(NC(=O)c2ccccc2)c1
• Title of publication: Quantitative Chiroptical Sensing of Free Amino Acids, Biothiols, Amines, and Amino Alcohols with an Aryl Fluoride Probe.
• Authors of publication: Thanzeel, F. Yushra; Sripada, Archita; Wolf, Christian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 41
• Pages of publication: 16382 - 16387
• a: 6.2521 ± 0.0015 Å
• b: 7.8349 ± 0.0019 Å
• c: 24.818 ± 0.006 Å
• α: 90°
• β: 93.763 ± 0.003°
• γ: 90°
• Cell volume: 1213.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No