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Information card for entry 2236009
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| Coordinates | 2236009.cif |
|---|---|
| Structure factors | 2236009.hkl |
| Original IUCr paper | HTML |
| Chemical name | [<i>N</i>,<i>N</i>'-Bis(2,3,4-trimethoxybenzylidene)ethane-1,2- diamine-κ^2^<i>N</i>,<i>N</i>']dibromidomercury(II) |
|---|---|
| Formula | C22 H28 Br2 Hg N2 O6 |
| Calculated formula | C22 H28 Br2 Hg N2 O6 |
| SMILES | [Hg]1(Br)(Br)[N](CC[N]1=Cc1c(OC)c(OC)c(OC)cc1)=Cc1c(OC)c(OC)c(OC)cc1 |
| Title of publication | [<i>N</i>,<i>N</i>'-Bis(2,3,4-trimethoxybenzylidene)ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>']dibromidomercury(II) |
| Authors of publication | Khalaji, Aliakbar Dehno; Dušek, Michal; Fejfarová, Karla |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1044 |
| a | 7.7847 ± 0.0001 Å |
| b | 7.7944 ± 0.0002 Å |
| c | 21.1957 ± 0.0008 Å |
| α | 93.487 ± 0.002° |
| β | 93.163 ± 0.002° |
| γ | 96.912 ± 0.002° |
| Cell volume | 1271.84 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.1252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.76 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181282 (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 2/23/60. |
2236009.cif 2236009.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. |
2236009.cif 2236009.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236009.cif 2236009.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. | 2236009.cif 2236009.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236009.cif 2236009.hkl |
| 66097 | 2012-09-06 | cif/ Adding structures of 2236009 via cif-deposit CGI script. |
2236009.cif |
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Users of the data should acknowledge the original authors of the
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