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Information card for entry 2105054
Preview
| Coordinates | 2105054.cif |
|---|---|
| Structure factors | 2105054.hkl |
| Original IUCr paper | HTML |
| Formula | C6 H4 Br2 K2 O6 |
|---|---|
| Calculated formula | C6 H4 Br2 K2 O6 |
| SMILES | C1(=O)C(=C(Br)C(=O)C([O-])=C1Br)[O-].[K+].O.[K+].O |
| Title of publication | Face-to-face stacking of quinoid rings of alkali salts of bromanilic acid |
| Authors of publication | Molčanov, Krešimir; Kojić-Prodić, Biserka |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | 57 - 65 |
| a | 3.8441 ± 0.0002 Å |
| b | 9.4171 ± 0.0004 Å |
| c | 15.1001 ± 0.0006 Å |
| α | 90° |
| β | 96.813 ± 0.004° |
| γ | 90° |
| Cell volume | 542.77 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54179 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180909 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/50. |
2105054.cif 2105054.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105054.cif 2105054.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105054.cif 2105054.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. | 2105054.cif 2105054.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2105054.cif 2105054.hkl |
| 38253 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2105053, 2105054, 2105055, 2105056, 2105057, 2105058 via cif-deposit CGI script. |
2105054.cif |
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Users of the data should acknowledge the original authors of the
structural data.