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Information card for entry 2237578
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| Coordinates | 2237578.cif |
|---|---|
| Structure factors | 2237578.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[2-(1<i>H</i>-benzotriazol-1-yl)-1<i>H</i>-benzimidazol-1-ido]diethanolcadmium |
|---|---|
| Formula | C30 H28 Cd N10 O2 |
| Calculated formula | C30 H28 Cd N10 O2 |
| SMILES | c12ccccc1n1c3nc4ccccc4n3[Cd]3([n]1n2)([n]1nc2ccccc2n1c1nc2ccccc2n31)([OH]CC)[OH]CC |
| Title of publication | Bis[2-(1<i>H</i>-benzotriazol-1-yl)-1<i>H</i>-benzimidazol-1-ido]diethanolcadmium |
| Authors of publication | Cao, Ping; Liu, Jia-Cheng; Hu, Dong-Cheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | m134 |
| a | 8.7544 ± 0.0004 Å |
| b | 8.0112 ± 0.0002 Å |
| c | 20.9382 ± 0.0009 Å |
| α | 90° |
| β | 101.352 ± 0.005° |
| γ | 90° |
| Cell volume | 1439.74 ± 0.1 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 all reflections | 0.0976 |
| Residual factor for significantly intense reflections | 0.0887 |
| Weighted residual factors for significantly intense reflections | 0.2167 |
| Weighted residual factors for all reflections included in the refinement | 0.2206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.195 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237578.cif 2237578.hkl |
| 181297 | 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 2/23/75. |
2237578.cif 2237578.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2237578.cif 2237578.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237578.cif 2237578.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237578.cif 2237578.hkl |
| 78883 | 2013-04-02 | cif/ Adding structures of 2237578 via cif-deposit CGI script. |
2237578.cif |
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Users of the data should acknowledge the original authors of the
structural data.