Information card for entry 7214454

Structure parameters

• Formula: C15 H12 O S
• Calculated formula: C15 H12 O S
• SMILES: S=C(/C=C(O)/c1ccccc1)c1ccccc1
• Title of publication: Arresting consecutive steps of a photochromic reaction: studies of β-thioxoketones combining laser photolysis with NMR detection.
• Authors of publication: Pietrzak, Mariusz; Dobkowski, Jacek; Gorski, Alexandr; Gawinkowski, Sylwester; Kijak, Michał; Luboradzki, Roman; Hansen, Poul Erik; Waluk, Jacek
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 9128 - 9137
• a: 12.4853 ± 0.0003 Å
• b: 7.2462 ± 0.0002 Å
• c: 13.1368 ± 0.0003 Å
• α: 90°
• β: 98.118 ± 0.002°
• γ: 90°
• Cell volume: 1176.59 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No