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Information card for entry 2232693
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| Coordinates | 2232693.cif |
|---|---|
| Structure factors | 2232693.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1286 [Fe(PNP-triazine-OEt)(CH3CN)3](BF4)2.(CH3CN)2 |
|---|---|
| Chemical name | Tris(acetonitrile-κ<i>N</i>){2,6-bis[(diphenylphosphanyl)amino]-4-ethoxy- 1,3,5-triazine-κ^3^<i>P</i>,<i>N</i>^1^,<i>P</i>'}iron(II) bis(tetrafluoridoborate) acetonitrile disolvate |
| Formula | C39 H42 B2 F8 Fe N10 O P2 |
| Calculated formula | C39 H42 B2 F8 Fe N10 O P2 |
| SMILES | [Fe]12([P](Nc3[n]2c(nc(OCC)n3)N[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC |
| Title of publication | Tris(acetonitrile-κ<i>N</i>){2,6-bis[(diphenylphosphanyl)amino]-4-ethoxy-1,3,5-triazine-κ^3^<i>P</i>,<i>N</i>^1^,<i>P</i>'}iron(II) bis(tetrafluoridoborate) acetonitrile disolvate |
| Authors of publication | Koley, Moumita; Kirchner, Karl; Mereiter, Kurt |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1842 - m1843 |
| a | 8.8548 ± 0.0004 Å |
| b | 13.8402 ± 0.0007 Å |
| c | 20.1352 ± 0.001 Å |
| α | 71.399 ± 0.002° |
| β | 82.731 ± 0.002° |
| γ | 72.789 ± 0.002° |
| Cell volume | 2232.58 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
2232693.cif 2232693.hkl |
| 181248 | 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 2/23/26. |
2232693.cif 2232693.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. |
2232693.cif 2232693.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232693.cif 2232693.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. | 2232693.cif 2232693.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232693.cif 2232693.hkl |
| 31571 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232693 via cif-deposit CGI script. |
2232693.cif |
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Users of the data should acknowledge the original authors of the
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