Information card for entry 8105674

Structure parameters

• Formula: C9 H6 F N O2 S
• Calculated formula: C9 H6 F N O2 S
• SMILES: S(=O)(=O)(F)/C=C/c1ccc(cc1)C#N
• Title of publication: Crystal structure of (E)-2-(4-cyanophenyl)ethenesulfonyl fluoride, C9H6FNO2S
• Authors of publication: Brasil, Edikarlos; Samipillai, Marivel; Govender, Thavendran; Kruger, Hendrik G.; Naicker, Tricia
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 441 - 442
• a: 7.2786 ± 0.0002 Å
• b: 8.1014 ± 0.0003 Å
• c: 16.1084 ± 0.0005 Å
• α: 76.32 ± 0.001°
• β: 87.918 ± 0.001°
• γ: 80.784 ± 0.001°
• Cell volume: 911 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.0319
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No