Information card for entry 1569578

Structure parameters

• Formula: C6 H4 N2 S2
• Calculated formula: C6 H4 N2 S2
• Title of publication: Thieno[3,4-<i>d</i>]pyrimidin-4(3<i>H</i>)-thione: an effective, oxygenation independent, heavy-atom-free photosensitizer for cancer cells.
• Authors of publication: Ortiz-Rodríguez, Luis A; Fang, Ye-Guang; Niogret, Germain; Hadidi, Kaivin; Hoehn, Sean J.; Folkwein, Heather J.; Jockusch, Steffen; Tor, Yitzhak; Cui, Ganglong; Levi, Liraz; Crespo-Hernández, Carlos E
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 33
• Pages of publication: 8831 - 8841
• a: 10.523 ± 0.005 Å
• b: 9.208 ± 0.004 Å
• c: 7.108 ± 0.003 Å
• α: 90°
• β: 100.375 ± 0.015°
• γ: 90°
• Cell volume: 677.5 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0296
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No