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Information card for entry 2228146
Preview
| Coordinates | 2228146.cif |
|---|---|
| Structure factors | 2228146.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Isopropyl 4-chloro-3,5-dinitrobenzoate |
|---|---|
| Formula | C10 H9 Cl N2 O6 |
| Calculated formula | C10 H9 Cl N2 O6 |
| SMILES | Clc1c(N(=O)=O)cc(cc1N(=O)=O)C(=O)OC(C)C |
| Title of publication | Isopropyl 4-chloro-3,5-dinitrobenzoate |
| Authors of publication | Tai, Xiao-Xi; Sun, Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2986 |
| a | 4.703 ± 0.002 Å |
| b | 10.783 ± 0.005 Å |
| c | 12.734 ± 0.005 Å |
| α | 69.483 ± 0.012° |
| β | 87.75 ± 0.02° |
| γ | 89.61 ± 0.02° |
| Cell volume | 604.3 ± 0.5 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0731 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228146.cif 2228146.hkl |
| 201978 | 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. |
2228146.cif 2228146.hkl |
| 181202 | 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 2/22/81. |
2228146.cif 2228146.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. |
2228146.cif 2228146.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228146.cif 2228146.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. | 2228146.cif 2228146.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228146.cif 2228146.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228146.cif 2228146.hkl |
| 5183 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228146 via cif-deposit CGI script. |
2228146.cif |
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Users of the data should acknowledge the original authors of the
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