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Information card for entry 2241444
Preview
| Coordinates | 2241444.cif |
|---|---|
| Structure factors | 2241444.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(benzylamine-κ<i>N</i>)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-κ^4^<i>N</i>]iron(II) <i>n</i>-hexane monosolvate |
|---|---|
| Formula | C64 H56 Cl4 Fe N6 |
| Calculated formula | C64 H56 Cl4 Fe N6 |
| SMILES | c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Fe]([n]78)([NH2]Cc1ccccc1)(n56)([n]34)[NH2]Cc1ccccc1)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl.CCCCCC |
| Title of publication | Crystal structure of bis(benzylamine-κ<i>N</i>)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-κ^4^<i>N</i>]iron(II) <i>n</i>-hexane monosolvate |
| Authors of publication | Dhifaoui, Selma; Harhouri, Wafa; Bujacz, Anna; Nasri, Habib |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 102 - 105 |
| a | 10.7986 ± 0.0006 Å |
| b | 11.0555 ± 0.0006 Å |
| c | 11.4118 ± 0.0004 Å |
| α | 87.918 ± 0.004° |
| β | 82.785 ± 0.004° |
| γ | 79.815 ± 0.005° |
| Cell volume | 1330.16 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0527 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241444.cif 2241444.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241444.cif 2241444.hkl |
| 176640 | 2016-02-17 | cif/ Updating files of 2241444 Original log message: Adding full bibliography for 2241444.cif. |
2241444.cif 2241444.hkl |
| 176587 | 2016-02-17 | cif/ Updating files of 2241444 Original log message: Adding full bibliography for 2241444.cif. |
2241444.cif 2241444.hkl |
| 173707 | 2016-01-09 | cif/ hkl/ Adding structures of 2241444 via cif-deposit CGI script. |
2241444.cif 2241444.hkl |
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