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Information card for entry 1547307
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1547307.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | bis(pefloxacinium 2-thiobarbiturate) hydrate |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1547307.html
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Users of the data should acknowledge the original authors of the
structural data.