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Information card for entry 2237576
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| Coordinates | 2237576.cif |
|---|---|
| Structure factors | 2237576.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis{2-[(guanidinoimino)methyl]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}cobalt(III) chloride hemihydrate |
|---|---|
| Formula | C16 H19 Cl Co N8 O2.5 |
| Calculated formula | C16 H19 Cl Co N8 O2.5 |
| SMILES | [Co]1234(Oc5c(C=[N]1NC(=[NH]2)N)cccc5)Oc1c(C=[N]3NC(=[NH]4)N)cccc1.[Cl-].O |
| Title of publication | Bis{2-[(guanidinoimino)methyl]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}cobalt(III) chloride hemihydrate |
| Authors of publication | Buvaylo, Elena A.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | m165 - m166 |
| a | 9.9043 ± 0.0002 Å |
| b | 10.2078 ± 0.0002 Å |
| c | 18.5358 ± 0.0004 Å |
| α | 100.773 ± 0.002° |
| β | 92.019 ± 0.002° |
| γ | 91.458 ± 0.002° |
| Cell volume | 1838.84 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2237576.cif 2237576.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. |
2237576.cif 2237576.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2237576.cif 2237576.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. |
2237576.cif 2237576.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237576.cif 2237576.hkl |
| 78879 | 2013-04-02 | cif/ Adding structures of 2237576 via cif-deposit CGI script. |
2237576.cif |
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Users of the data should acknowledge the original authors of the
structural data.