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Information card for entry 2236832
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| Coordinates | 2236832.cif |
|---|---|
| Structure factors | 2236832.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tris(5,6-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide) |
|---|---|
| Formula | C50 H36 Fe N12 |
| Calculated formula | C50 H36 Fe N12 |
| SMILES | [Fe]123([n]4c5c(ccc4)c(C)c(c4c5[n]1ccc4)C)([n]1c4c(ccc1)c(C)c(c1c4[n]2ccc1)C)[n]1c2c(ccc1)c(C)c(c1c2[n]3ccc1)C.C(C#N)(C#N)=C=[N-].C(C#N)(C#N)=C=[N-] |
| Title of publication | Tris(5,6-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide) |
| Authors of publication | Váhovská, Lucia; Potočňák, Ivan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1524 - m1525 |
| a | 9.3676 ± 0.0003 Å |
| b | 12.7079 ± 0.0009 Å |
| c | 18.1998 ± 0.0009 Å |
| α | 75.458 ± 0.005° |
| β | 89.623 ± 0.003° |
| γ | 82.323 ± 0.004° |
| Cell volume | 2077.5 ± 0.2 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0724 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
2236832.cif 2236832.hkl |
| 181290 | 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 2/23/68. |
2236832.cif 2236832.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. |
2236832.cif 2236832.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236832.cif 2236832.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. | 2236832.cif 2236832.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. |
2236832.cif 2236832.hkl |
| 71082 | 2013-01-18 | cif/ Adding structures of 2236832 via cif-deposit CGI script. |
2236832.cif |
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Users of the data should acknowledge the original authors of the
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