Information card for entry 4128078

Structure parameters

• Formula: C14 H10 O S
• Calculated formula: C14 H10 O S
• SMILES: S=C1OCc2c(c3c1cccc3)cccc2
• Title of publication: Radical Approach to Thioester-Containing Polymers.
• Authors of publication: Smith, Ronald A.; Fu, Guanyao; McAteer, Owen; Xu, Mizhi; Gutekunst, Will R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 4
• Pages of publication: 1446 - 1451
• a: 10.5812 ± 0.0019 Å
• b: 13.097 ± 0.002 Å
• c: 15.615 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2164 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No