Information card for entry 7227791

Structure parameters

• Formula: C8 H7 N O S
• Calculated formula: C8 H7 N O S
• SMILES: s1ccc2ccn(c(=O)c12)C
• Title of publication: Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.
• Authors of publication: Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 8896 - 8901
• a: 10.0478 ± 0.0003 Å
• b: 10.3511 ± 0.0003 Å
• c: 14.6556 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1524.27 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0346
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No