Information card for entry 7227792

Structure parameters

• Formula: C8 H6 Br N S2
• Calculated formula: C8 H6 Br N S2
• SMILES: Brc1sc2c(c1)ccn(c2=S)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: 6.9208 ± 0.0003 Å
• b: 7.5423 ± 0.0004 Å
• c: 8.8756 ± 0.0005 Å
• α: 85.0711 ± 0.0017°
• β: 82.0272 ± 0.0016°
• γ: 89.0243 ± 0.0017°
• Cell volume: 457.11 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No