Information card for entry 7061634

Structure parameters

• Formula: C12 H12 F2 N2 O2 S4
• Calculated formula: C12 H12 F2 N2 O2 S4
• SMILES: S=C1Sc2c(N1)c(F)c(F)c1SC(=S)Nc21.O(C)CCOC
• Title of publication: Novel ditopic 2-mercaptothiazoles and their sodium salts: synthesis, structural diversity and luminescence
• Authors of publication: Rogozhin, Anton F.; Ilichev, Vasily A.; Fagin, Anatoly A.; Rumyantcev, Roman V.; Fukin, Georgy K.; Yablonskiy, Artem N.; Andreev, Boris A.; Bochkarev, Mikhail N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 13987 - 13995
• a: 8.2628 ± 0.0006 Å
• b: 9.933 ± 0.0005 Å
• c: 10.3705 ± 0.0006 Å
• α: 93.322 ± 0.005°
• β: 107.069 ± 0.006°
• γ: 103.852 ± 0.005°
• Cell volume: 782.42 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No