Information card for entry 7203059

Structure parameters

• Formula: C9 H8 O2 S
• Calculated formula: C9 H8 O2 S
• SMILES: C#Cc1c(cccc1)S(=O)(=O)C
• 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: 6.0507 ± 0.001 Å
• b: 9.6244 ± 0.0011 Å
• c: 7.9662 ± 0.0006 Å
• α: 90°
• β: 109.273 ± 0.01°
• γ: 90°
• Cell volume: 437.91 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No