Information card for entry 7203063

Structure parameters

• Formula: C9 H7 F O2 S
• Calculated formula: C9 H7 F O2 S
• SMILES: C#CCS(=O)(=O)c1ccc(cc1)F
• Title of publication: Impact of sulfur substituents on the C‒H⋯O interaction of terminal alkynes in crystal engineering
• Authors of publication: Lehane, K. Niamh; Moynihan, Edmond J. A.; Brondel, Nicolas; Lawrence, Simon E.; Maguire, Anita R.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 1041
• a: 7.389 ± 0.001 Å
• b: 8.134 ± 0.003 Å
• c: 8.474 ± 0.002 Å
• α: 109.23 ± 0.02°
• β: 98.6 ± 0.02°
• γ: 106.01 ± 0.02°
• Cell volume: 445.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1602
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.3204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No