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Information card for entry 2234779
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| Coordinates | 2234779.cif |
|---|---|
| Structure factors | 2234779.hkl |
| Original IUCr paper | HTML |
| Common name | 2-Ammonium butyric acid nitrate |
|---|---|
| Chemical name | 1-carboxypropanaminium nitrate |
| Formula | C4 H10 N2 O5 |
| Calculated formula | C4 H10 N2 O5 |
| SMILES | O=C(O)C([NH3+])CC.O=N(=O)[O-] |
| Title of publication | Hydrogen bonding in 1-carboxypropanaminium nitrate |
| Authors of publication | Messai, Amel; Benali-Cherif, Rim; Jeanneau, Erwann; Benali-Cherif, Nourredine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1307 - o1308 |
| a | 18.274 ± 0.002 Å |
| b | 5.6052 ± 0.0004 Å |
| c | 16.536 ± 0.002 Å |
| α | 90° |
| β | 116.224 ± 0.016° |
| γ | 90° |
| Cell volume | 1519.4 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181269 (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 2/23/47. |
2234779.cif 2234779.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234779.cif 2234779.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234779.cif 2234779.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. | 2234779.cif 2234779.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234779.cif 2234779.hkl |
| 60279 | 2012-06-14 | cif/ Adding structures of 2234779 via cif-deposit CGI script. |
2234779.cif |
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Users of the data should acknowledge the original authors of the
structural data.