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Information card for entry 2019593
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| Coordinates | 2019593.cif |
|---|---|
| Structure factors | 2019593.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-nitro-o-phenylene diamine hydrobromide monohydrate |
|---|---|
| Chemical name | 2-Amino-4-nitroanilinium bromide monohydrate |
| Formula | C6 H10 Br N3 O3 |
| Calculated formula | C6 H10 Br N3 O3 |
| SMILES | [Br-].O.Nc1c([NH3+])cc(N(=O)=O)cc1 |
| Title of publication | Hydrogen bonding in 4-nitrobenzene-1,2-diamine and two hydrohalide salts |
| Authors of publication | Geiger, David K.; Parsons, Dylan E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 681 - 688 |
| a | 14.352 ± 0.002 Å |
| b | 20.086 ± 0.003 Å |
| c | 6.4851 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1869.5 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019593.cif 2019593.hkl |
| 181865 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019593.cif 2019593.hkl |
| 180863 | 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 2/01/95. |
2019593.cif 2019593.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. |
2019593.cif 2019593.hkl |
| 121396 | 2014-08-06 | cif/ Updating files of 2019591, 2019592, 2019593 Original log message: Adding full bibliography for 2019591--2019593.cif. |
2019593.cif 2019593.hkl |
| 117668 | 2014-06-15 | cif/ hkl/ Adding structures of 2019591, 2019592, 2019593 via cif-deposit CGI script. |
2019593.cif 2019593.hkl |
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Users of the data should acknowledge the original authors of the
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