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Information card for entry 2229635
Preview
Coordinates | 2229635.cif |
---|---|
Structure factors | 2229635.hkl |
Original IUCr paper | HTML |
Chemical name | 4-(3-Carboxy-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium 4-carboxybenzoate‒benzene-1,4-dicarboxylic acid (2/1) |
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Formula | C56 H54 F2 N6 O18 |
Calculated formula | C56 H54 F2 N6 O18 |
SMILES | c1(=O)c2cc(F)c(cc2n(cc1C(=O)O)CC)N1CC[NH2+]CC1.O=C(O)c1ccc(cc1)C(=O)[O-].OC(=O)c1ccc(C(=O)O)cc1.C(=O)(c1c(=O)c2cc(c(cc2n(c1)CC)N1CC[NH2+]CC1)F)O.O=C(O)c1ccc(cc1)C(=O)[O-] |
Title of publication | 4-(3-Carboxy-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium 4-carboxybenzoate‒benzene-1,4-dicarboxylic acid (2/1) |
Authors of publication | Yan, Shi-Wei; Chen, Hai-Yan; Zhang, Guang-Ju; Liao, Qin; Liang, Yan-Chen |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 4 |
Pages of publication | o909 |
a | 9.8901 ± 0.0015 Å |
b | 10.242 ± 0.0016 Å |
c | 13.665 ± 0.002 Å |
α | 89.304 ± 0.002° |
β | 74.672 ± 0.002° |
γ | 71.677 ± 0.002° |
Cell volume | 1263.5 ± 0.3 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 | 0.0545 |
Residual factor for significantly intense reflections | 0.0419 |
Weighted residual factors for significantly intense reflections | 0.1255 |
Weighted residual factors for all reflections included in the refinement | 0.1369 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2229635.html
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Users of the data should acknowledge the original authors of the
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