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Information card for entry 2231070
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| Coordinates | 2231070.cif |
|---|---|
| Structure factors | 2231070.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Hydroxy-<i>N</i>-(4-methoxybenzyl)-4-nitroanilinium chloride |
|---|---|
| Formula | C14 H15 Cl N2 O4 |
| Calculated formula | C14 H15 Cl N2 O4 |
| SMILES | Oc1cc(N(=O)=O)ccc1[NH2+]Cc1ccc(OC)cc1.[Cl-] |
| Title of publication | 2-Hydroxy-<i>N</i>-(4-methoxybenzyl)-4-nitroanilinium chloride |
| Authors of publication | Boulcina, Raouf; Fantazi, Boubakeur; Bouacida, Sofiane; Roisnel, Thierry; Debache, Abdelmadjid |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2164 - o2165 |
| a | 32.1166 ± 0.0009 Å |
| b | 7.4888 ± 0.0002 Å |
| c | 13.0907 ± 0.0004 Å |
| α | 90° |
| β | 108.655 ± 0.002° |
| γ | 90° |
| Cell volume | 2983.09 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.354 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (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 2/23/10. |
2231070.cif 2231070.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. |
2231070.cif 2231070.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231070.cif 2231070.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. | 2231070.cif 2231070.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231070.cif 2231070.hkl |
| 26966 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231070 via cif-deposit CGI script. |
2231070.cif |
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Users of the data should acknowledge the original authors of the
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