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Information card for entry 2239839
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| Coordinates | 2239839.cif |
|---|---|
| Structure factors | 2239839.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Bromo-<i>N</i>-(2-bromo-3-nitrobenzyl)-2-nitronaphthalen-1-amine |
|---|---|
| Formula | C17 H11 Br2 N3 O4 |
| Calculated formula | C17 H11 Br2 N3 O4 |
| Title of publication | Crystal structure of 4-bromo-<i>N</i>-(2-bromo-3-nitrobenzyl)-2-nitronaphthalen-1-amine |
| Authors of publication | Singh, Vijay P.; Venkateshwaran, Krishnan; Singh, Harkesh B.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o960 - o961 |
| a | 8.3675 ± 0.0004 Å |
| b | 8.5812 ± 0.0005 Å |
| c | 12.2691 ± 0.0005 Å |
| α | 76.973 ± 0.004° |
| β | 81.053 ± 0.004° |
| γ | 76.302 ± 0.005° |
| Cell volume | 829.01 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.1027 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239839.cif 2239839.hkl |
| 181317 | 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 2/23/98. |
2239839.cif 2239839.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. |
2239839.cif 2239839.hkl |
| 121821 | 2014-08-10 | cif/ hkl/ Adding structures of 2239839 via cif-deposit CGI script. |
2239839.cif 2239839.hkl |
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Users of the data should acknowledge the original authors of the
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