Information card for entry 7203056

Structure parameters

• Formula: C9 H8 O S
• Calculated formula: C9 H8 O S
• SMILES: S(=O)(c1ccc(C#C)cc1)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: 14.745 ± 0.002 Å
• b: 5.7176 ± 0.0005 Å
• c: 20.659 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1741.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1854
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No