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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) |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2229635.cif 2229635.hkl |
| 181217 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/96. |
2229635.cif 2229635.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229635.cif 2229635.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229635.cif 2229635.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229635.cif 2229635.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229635.cif 2229635.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229635.cif 2229635.hkl |
| 19095 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229635 via cif-deposit CGI script. |
2229635.cif |
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