Information card for entry 7209279

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: 6.4038 ± 0.0004 Å
• b: 10.2494 ± 0.0006 Å
• c: 13.1644 ± 0.0009 Å
• α: 77.41 ± 0.005°
• β: 86.768 ± 0.005°
• γ: 82.386 ± 0.005°
• Cell volume: 835.5 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No