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Information card for entry 2233061
Preview
| Coordinates | 2233061.cif |
|---|---|
| Structure factors | 2233061.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | [1,5-Bis(2-methoxyphenyl)thiocarbazonato- κ^2^<i>N</i>^5^,<i>S</i>]phenylmercury(II) |
|---|---|
| Formula | C21 H20 Hg N4 O2 S |
| Calculated formula | C21 H20 Hg N4 O2 S |
| SMILES | [Hg](S/C(=N\Nc1ccccc1OC)N=Nc1ccccc1OC)c1ccccc1 |
| Title of publication | [1,5-Bis(2-methoxyphenyl)thiocarbazonato-κ^2^<i>N</i>^1^,<i>S</i>]phenylmercury(II) |
| Authors of publication | von Eschwege, Karel; Muller, Fabian; Muller, Alfred |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1804 |
| a | 15.2113 ± 0.0016 Å |
| b | 18.273 ± 0.0018 Å |
| c | 7.4649 ± 0.0008 Å |
| α | 90° |
| β | 90.106 ± 0.002° |
| γ | 90° |
| Cell volume | 2074.9 ± 0.4 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233061.cif 2233061.hkl |
| 181252 | 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 2/23/30. |
2233061.cif 2233061.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. |
2233061.cif 2233061.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233061.cif 2233061.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. | 2233061.cif 2233061.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233061.cif 2233061.hkl |
| 31956 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233061 via cif-deposit CGI script. |
2233061.cif |
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Users of the data should acknowledge the original authors of the
structural data.