Information card for entry 7209278

Structure parameters

• Formula: C16 H16 F N3 O3 S2
• Calculated formula: C16 H16 F N3 O3 S2
• SMILES: s1c(nnc1Nc1ccc(F)cc1)c1ccc(O)cc1O.S(=O)(C)C
• Title of publication: On polymorphism of 2-(4-fluorophenylamino)-5-(2,4-dihydroxybenzeno)-1,3,4-thiadiazole (FABT) DMSO solvates
• Authors of publication: Hoser, Anna A.; Kamiński, Daniel M.; Matwijczuk, Arkadiusz; Niewiadomy, Andrzej; Gagoś, Mariusz; Woźniak, Krzysztof
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 1978
• a: 14.726 ± 0.003 Å
• b: 5.9694 ± 0.0013 Å
• c: 18.782 ± 0.004 Å
• α: 90°
• β: 97.438 ± 0.012°
• γ: 90°
• Cell volume: 1637.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1257
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No