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Information card for entry 2234221
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| Coordinates | 2234221.cif |
|---|---|
| Structure factors | 2234221.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-3-chloro-5-nitrobenzamide |
|---|---|
| Formula | C7 H6 Cl N3 O3 |
| Calculated formula | C7 H6 Cl N3 O3 |
| SMILES | Clc1c(N)c(cc(N(=O)=O)c1)C(=O)N |
| Title of publication | 2-Amino-3-chloro-5-nitrobenzamide |
| Authors of publication | Wardell, James L.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o991 |
| a | 4.891 ± 0.009 Å |
| b | 6.363 ± 0.013 Å |
| c | 14.61 ± 0.03 Å |
| α | 83.54 ± 0.11° |
| β | 82.37 ± 0.11° |
| γ | 73.64 ± 0.09° |
| Cell volume | 431.1 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0965 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1512 |
| Weighted residual factors for all reflections included in the refinement | 0.1796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181264 (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 2/23/42. |
2234221.cif 2234221.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2234221.cif 2234221.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234221.cif 2234221.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. | 2234221.cif 2234221.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234221.cif 2234221.hkl |
| 55487 | 2012-05-05 | cif/ Adding structures of 2234221 via cif-deposit CGI script. |
2234221.cif |
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Users of the data should acknowledge the original authors of the
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