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Information card for entry 2228973
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| Coordinates | 2228973.cif |
|---|---|
| Structure factors | 2228973.hkl |
| Original IUCr paper | HTML |
| Common name | Enrofloxacinium picrate |
|---|---|
| Chemical name | 4-(3-carboxy-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)-1-ethylpiperazin-1-ium 2,4,6-trinitrophenolate |
| Formula | C25 H25 F N6 O10 |
| Calculated formula | C25 H25 F N6 O10 |
| SMILES | Fc1c(N2CC[NH+](CC2)CC)cc2n(cc(C(=O)O)c(=O)c2c1)C1CC1.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O |
| Title of publication | Enrofloxacinium picrate |
| Authors of publication | Jasinski, Jerry P.; Butcher, Ray J.; Siddegowda, M. S.; Yathirajan, H. S.; Siddaraju, B. P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o432 - o433 |
| a | 7.2111 ± 0.0007 Å |
| b | 12.5766 ± 0.0007 Å |
| c | 16.2362 ± 0.0004 Å |
| α | 105.556 ± 0.002° |
| β | 96.367 ± 0.006° |
| γ | 96.223 ± 0.007° |
| Cell volume | 1395.04 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0817 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1568 |
| Weighted residual factors for all reflections included in the refinement | 0.1774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181210 (current) | 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 2/22/89. |
2228973.cif 2228973.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. |
2228973.cif 2228973.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228973.cif 2228973.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. | 2228973.cif 2228973.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228973.cif 2228973.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228973.cif 2228973.hkl |
| 11991 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228973 via cif-deposit CGI script. |
2228973.cif |
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Users of the data should acknowledge the original authors of the
structural data.