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Information card for entry 2238498
Preview
| Coordinates | 2238498.cif |
|---|---|
| Structure factors | 2238498.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Methylbenzylammonium nitrate |
|---|---|
| Formula | C8 H12 N2 O3 |
| Calculated formula | C8 H12 N2 O3 |
| SMILES | O=N(=O)[O-].[NH3+]Cc1ccc(cc1)C |
| Title of publication | 4-Methylbenzylammonium nitrate |
| Authors of publication | Gatfaoui, Sofian; Marouani, Houda; Rzaigui, Mohamed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1453 |
| a | 15.097 ± 0.002 Å |
| b | 5.8121 ± 0.001 Å |
| c | 10.486 ± 0.002 Å |
| α | 90° |
| β | 99.75 ± 0.02° |
| γ | 90° |
| Cell volume | 906.8 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.225 |
| Residual factor for significantly intense reflections | 0.0709 |
| Weighted residual factors for significantly intense reflections | 0.1642 |
| Weighted residual factors for all reflections included in the refinement | 0.2164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.56083 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (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 2/23/84. |
2238498.cif 2238498.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. |
2238498.cif 2238498.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238498.cif 2238498.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238498.cif 2238498.hkl |
| 88634 | 2013-10-02 | cif/ Adding structures of 2238498 via cif-deposit CGI script. |
2238498.cif |
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Users of the data should acknowledge the original authors of the
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