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Information card for entry 2235421
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| Coordinates | 2235421.cif |
|---|---|
| Structure factors | 2235421.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dibromido[methyl 2-(quinolin-8-yloxy-κ^2^<i>N</i>,<i>O</i>)acetic acid-κ<i>O</i>]mercury(II) |
|---|---|
| Formula | C12 H11 Br2 Hg N O3 |
| Calculated formula | C12 H11 Br2 Hg N O3 |
| SMILES | [Hg](Br)(Br)[n]1cccc2cccc(OCC(=O)OC)c12 |
| Title of publication | Dibromido[methyl 2-(quinolin-8-yloxy-κ^2^<i>N</i>,<i>O</i>)acetic acid-κ<i>O</i>]mercury(II) |
| Authors of publication | Song, Rui-Feng; Zhu, Xue-Hua; Wang, Yu-Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m968 |
| a | 7.3132 ± 0.0008 Å |
| b | 9.9385 ± 0.001 Å |
| c | 10.9902 ± 0.001 Å |
| α | 72.102 ± 0.011° |
| β | 74.966 ± 0.012° |
| γ | 70.74 ± 0.011° |
| Cell volume | 706.4 ± 0.14 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.802 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (current) | 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 2/23/54. |
2235421.cif 2235421.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. |
2235421.cif 2235421.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235421.cif 2235421.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. | 2235421.cif 2235421.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235421.cif 2235421.hkl |
| 63889 | 2012-08-10 | cif/ Adding structures of 2235421 via cif-deposit CGI script. |
2235421.cif |
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Users of the data should acknowledge the original authors of the
structural data.