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Information card for entry 1549209
Preview
| Coordinates | 1549209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H66 Fe2 N6 O5 |
|---|---|
| Calculated formula | C56 H66 Fe2 N6 O5 |
| SMILES | [Fe]123(Oc4c(cc(cc4[N]1=Cc1ccccc1N2[C@H](c1cccc[n]31)OC)C(C)(C)C)C(C)(C)C)O[Fe]123Oc4c(cc(cc4[N]1=Cc1ccccc1N2[C@H](c1cccc[n]31)OC)C(C)(C)C)C(C)(C)C.[Fe]123(Oc4c(cc(cc4[N]1=Cc1ccccc1N2[C@@H](c1cccc[n]31)OC)C(C)(C)C)C(C)(C)C)O[Fe]123Oc4c(cc(cc4[N]1=Cc1ccccc1N2[C@@H](c1cccc[n]31)OC)C(C)(C)C)C(C)(C)C |
| Title of publication | Synthesis and characterization of a novel oxo-bridged binuclear iron(iii) complex: its catalytic application in the synthesis of benzoxazoles using benzyl alcohol in water |
| Authors of publication | Safaei, Elham; Alaji, Zahra; Panahi, Farhad; Wojtczak, Andrzej; Jagličić, Janez Zvonko |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 9 |
| Pages of publication | 7230 |
| a | 25.144 ± 0.0014 Å |
| b | 13.56 ± 0.0006 Å |
| c | 17.3063 ± 0.0009 Å |
| α | 90° |
| β | 112.785 ± 0.007° |
| γ | 90° |
| Cell volume | 5440.2 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0653 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549209.cif |
| 230436 | 2019-11-17 | cif/ Updating files of 1549209 Original log message: Adding full bibliography for 1549209.cif. |
1549209.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1549209.cif |
| 207240 | 2018-04-05 | cif/ Adding structures of 1549209 via cif-deposit CGI script. |
1549209.cif |
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Users of the data should acknowledge the original authors of the
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