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Information card for entry 2235902
Preview
| Coordinates | 2235902.cif |
|---|---|
| Structure factors | 2235902.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Di-μ-aqua-bis[diaquabis(thiocyanato-κ<i>N</i>)iron(II)]– 1,4-bis(4<i>H</i>-1,2,4-triazol-4-yl)benzene (1/3) |
|---|---|
| Formula | C34 H36 Fe2 N22 O6 S4 |
| Calculated formula | C34 H36 Fe2 N22 O6 S4 |
| SMILES | c1n(cnn1)c1ccc(cc1)n1cnnc1.n1(cnnc1)c1ccc(n2cnnc2)cc1.[OH2][Fe]1(N=C=S)([OH2])([OH2][Fe]([OH2])([OH2]1)([OH2])(N=C=S)N=C=S)N=C=S.c1n(cnn1)c1ccc(cc1)n1cnnc1 |
| Title of publication | The triclinic form of di-μ-aqua-bis[diaquabis(thiocyanato-κ<i>N</i>)iron(II)]–1,4-bis(4<i>H</i>-1,2,4-triazol-4-yl)benzene (1/3) |
| Authors of publication | Yang, Pan; Ding, Bin; Du, Gui-Xiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1038 - m1039 |
| a | 7.8335 ± 0.0006 Å |
| b | 10.9081 ± 0.0008 Å |
| c | 13.8067 ± 0.001 Å |
| α | 68.999 ± 0.001° |
| β | 84.952 ± 0.001° |
| γ | 83.355 ± 0.001° |
| Cell volume | 1092.62 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
2235902.cif 2235902.hkl |
| 181281 | 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 2/23/59. |
2235902.cif 2235902.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. |
2235902.cif 2235902.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235902.cif 2235902.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. | 2235902.cif 2235902.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235902.cif 2235902.hkl |
| 65983 | 2012-09-06 | cif/ Adding structures of 2235902 via cif-deposit CGI script. |
2235902.cif |
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