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Information card for entry 4503061
Preview
| Coordinates | 4503061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1-Chloro-3,4-dinitrobenzene beta polymorph |
|---|---|
| Formula | C6 H3 Cl N2 O4 |
| Calculated formula | C6 H3 Cl N2 O4 |
| SMILES | c1(N(=O)=O)c(N(=O)=O)cc(Cl)cc1 |
| Title of publication | A Systematic Experimental and Theoretical Study of the Crystalline State of Six Chloronitrobenzenes |
| Authors of publication | Barnett, Sarah A.; Johnston, Andrea; Florence, Alastair J.; Price, Sarah L.; Tocher, Derek A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 24 |
| a | 7.554 ± 0.003 Å |
| b | 7.821 ± 0.003 Å |
| c | 13.453 ± 0.005 Å |
| α | 90° |
| β | 96.307 ± 0.007° |
| γ | 90° |
| Cell volume | 790 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1441 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.242 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503061.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4503061.cif |
| 211196 | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
4503061.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4503061.cif |
| 179561 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/30. |
4503061.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503061.cif |
| 41318 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503058, 4503059, 4503060, 4503061, 4503062 via cif-deposit CGI script. |
4503061.cif |
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Users of the data should acknowledge the original authors of the
structural data.