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Information card for entry 2229850
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| Coordinates | 2229850.cif |
|---|---|
| Structure factors | 2229850.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-Ethyl-3,5-dinitrobenzamide |
|---|---|
| Formula | C9 H9 N3 O5 |
| Calculated formula | C9 H9 N3 O5 |
| SMILES | c1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)NCC |
| Title of publication | <i>N</i>-Ethyl-3,5-dinitrobenzamide |
| Authors of publication | Xu, Jia-Ying; Cheng, Wei-Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o822 |
| a | 4.854 ± 0.001 Å |
| b | 10.488 ± 0.002 Å |
| c | 10.851 ± 0.002 Å |
| α | 101.49 ± 0.03° |
| β | 97.84 ± 0.03° |
| γ | 95.25 ± 0.03° |
| Cell volume | 532.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0798 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1398 |
| Weighted residual factors for all reflections included in the refinement | 0.1613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229850.cif 2229850.hkl |
| 181219 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98. |
2229850.cif 2229850.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229850.cif 2229850.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2229850.cif 2229850.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229850.cif 2229850.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. | 2229850.cif 2229850.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229850.cif 2229850.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229850.cif 2229850.hkl |
| 19328 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229850 via cif-deposit CGI script. |
2229850.cif |
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Users of the data should acknowledge the original authors of the
structural data.