Information card for entry 4133428

Structure parameters

• Common name: QC279
• Formula: C9 H8 F N3 O4 S
• Calculated formula: C9 H8 F N3 O4 S
• SMILES: C1(CC(c2ccc(cc2)N(=O)=O)NN=1)S(=O)(=O)F
• Title of publication: Nucleophilicity and Electrophilicity Parameters for Predicting Absolute Rate Constants of Highly Asynchronous 1,3-Dipolar Cycloadditions of Aryldiazomethanes.
• Authors of publication: Jangra, Harish; Chen, Quan; Fuks, Elina; Zenz, Ivo; Mayer, Peter; Ofial, Armin R.; Zipse, Hendrik; Mayr, Herbert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16758 - 16772
• a: 9.0211 ± 0.0004 Å
• b: 9.8773 ± 0.0005 Å
• c: 12.0584 ± 0.0006 Å
• α: 90.0808 ± 0.0016°
• β: 99.2615 ± 0.0016°
• γ: 91.3378 ± 0.0016°
• Cell volume: 1060.14 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No