Information card for entry 1547307

Structure parameters

• Chemical name: bis(pefloxacinium 2-thiobarbiturate) hydrate
• Formula: C21 H25 F N5 O7.28
• Calculated formula: C21 H25 F N5 O7.2805
• SMILES: Fc1cc2c(N(C=C(C2=O)C(=O)O)CC)cc1N1CC[NH+](CC1)C.O=C1NC(=O)C=C([O-])N1.O.O
• 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: 10.3252 ± 0.0003 Å
• b: 13.8631 ± 0.0004 Å
• c: 16.9586 ± 0.0003 Å
• α: 101.243 ± 0.001°
• β: 92.514 ± 0.001°
• γ: 109.471 ± 0.001°
• Cell volume: 2229.09 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No