Information card for entry 1547308

Structure parameters

• Chemical name: pefloxacinium 2-thiobarbiturate
• Formula: C21 H24 F N5 O5 S
• Calculated formula: C21 H24 F N5 O5 S
• SMILES: S=C1NC(=O)C=C([O-])N1.Fc1cc2c(N(C=C(C2=O)C(=O)O)CC)cc1N1CC[NH+](CC1)C
• Title of publication: Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra
• Authors of publication: N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2017
• Journal volume: 1149
• Journal issue: 0
• Pages of publication: 367 - 372
• a: 12.0768 ± 0.0009 Å
• b: 14.712 ± 0.0011 Å
• c: 12.2222 ± 0.0009 Å
• α: 90°
• β: 95.109 ± 0.003°
• γ: 90°
• Cell volume: 2162.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No