Information card for entry 7227793

Structure parameters

• Formula: C8 H7 N S2
• Calculated formula: C8 H7 N S2
• SMILES: s1ccc2ccn(c(=S)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: 7.025 ± 0.0003 Å
• b: 8.6002 ± 0.0004 Å
• c: 13.5237 ± 0.0006 Å
• α: 90°
• β: 100.788 ± 0.0017°
• γ: 90°
• Cell volume: 802.61 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.039
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No