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Information card for entry 2236063
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| Coordinates | 2236063.cif |
|---|---|
| Structure factors | 2236063.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(4-nitrobenzoato- κ<i>O</i>^1^)cadmium |
|---|---|
| Formula | C20 H18 Cd N6 O10 |
| Calculated formula | C20 H18 Cd N6 O10 |
| SMILES | [Cd]([OH2])([n]1c[nH]cc1)([n]1c[nH]cc1)(OC(=O)c1ccc(cc1)N(=O)=O)(OC(=O)c1ccc(cc1)N(=O)=O)[OH2] |
| Title of publication | Diaquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(4-nitrobenzoato-κ<i>O</i>^1^)cadmium |
| Authors of publication | Mao, Yan-Li; Yu, Xiao-Ke; Lin, Jian-Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1149 |
| a | 5.8017 ± 0.0012 Å |
| b | 8.0253 ± 0.0016 Å |
| c | 12.879 ± 0.003 Å |
| α | 77.99 ± 0.03° |
| β | 88.42 ± 0.03° |
| γ | 85.16 ± 0.03° |
| Cell volume | 584.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0597 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.235 |
| Diffraction radiation wavelength | 0.71073 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. |
2236063.cif 2236063.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. |
2236063.cif 2236063.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236063.cif 2236063.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. | 2236063.cif 2236063.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236063.cif 2236063.hkl |
| 69601 | 2012-12-21 | cif/ Adding structures of 2236063 via cif-deposit CGI script. |
2236063.cif |
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Users of the data should acknowledge the original authors of the
structural data.