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Information card for entry 2017888
Preview
| Coordinates | 2017888.cif |
|---|---|
| Structure factors | 2017888.hkl |
| Original IUCr paper | HTML |
| Common name | isonipecotamide 3,5-dinitrosalicylate (polymorph 1) |
|---|---|
| Chemical name | 4-carbamoylpiperidinium 2-carboxy-4,6-dinitrophenolate |
| Formula | C13 H16 N4 O8 |
| Calculated formula | C13 H16 N4 O8 |
| SMILES | O=C(N)C1CC[NH2+]CC1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O |
| Title of publication | Anhydrous 1:1 proton-transfer compounds of isonipecotamide with picric acid and 3,5-dinitrosalicylic acid: 4-carbamoylpiperidinium 2,4,6-trinitrophenolate and two polymorphs of 4-carbamoylpiperidinium 2-carboxy-4,6-dinitrophenolate |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o609 - o613 |
| a | 11.7131 ± 0.0012 Å |
| b | 12.645 ± 0.0011 Å |
| c | 11.8521 ± 0.0014 Å |
| α | 90° |
| β | 118.196 ± 0.014° |
| γ | 90° |
| Cell volume | 1547.1 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78. |
2017888.cif 2017888.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017888.cif 2017888.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017888.cif 2017888.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. | 2017888.cif 2017888.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017888.cif 2017888.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017888.cif 2017888.hkl |
| 5760 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2017886, 2017887, 2017888, 2017889, 2017890, 2017891, 2017892, 2017893, 2017894, 2017895 via cif-deposit CGI script. |
2017888.cif |
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Users of the data should acknowledge the original authors of the
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