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Information card for entry 2232392
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| Coordinates | 2232392.cif |
|---|---|
| Structure factors | 2232392.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium 3-amino-5-nitrobenzoate sesquihydrate |
|---|---|
| Formula | C48 H50 F12 N8 O13 |
| Calculated formula | C24 H25 F6 N4 O6.5 |
| Title of publication | 2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium 3-amino-5-nitrobenzoate sesquihydrate |
| Authors of publication | de Souza, Marcus V. N.; Wardell, James L.; Wardell, Solange M. S. V.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3019 - o3020 |
| a | 9.1705 ± 0.0005 Å |
| b | 12.5446 ± 0.0009 Å |
| c | 12.7788 ± 0.0008 Å |
| α | 66.278 ± 0.004° |
| β | 77.261 ± 0.004° |
| γ | 71.537 ± 0.004° |
| Cell volume | 1269.23 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1197 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1472 |
| Weighted residual factors for all reflections included in the refinement | 0.1735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181245 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/23. |
2232392.cif 2232392.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2232392.cif 2232392.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232392.cif 2232392.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. | 2232392.cif 2232392.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232392.cif 2232392.hkl |
| 31049 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232392 via cif-deposit CGI script. |
2232392.cif |
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Users of the data should acknowledge the original authors of the
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