Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4308131
Preview
| Coordinates | 4308131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H29 Fe N5 O5 |
|---|---|
| Calculated formula | C16 H29 Fe N5 O5 |
| SMILES | [Fe]1234([OH]C)([OH]C)N5CC[NH]3CC[NH]4CCN1C(=O)c1[n]2c(C5=O)ccc1.OC |
| Title of publication | Iron(II) Complexes with Amide-Containing Macrocycles as Non-Heme Porphyrin Analogues |
| Authors of publication | Ivan V. Korendovych; Olga P. Kryatova; William M. Reiff; Elena V. Rybak-Akimova |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 4197 - 4211 |
| a | 10.396 ± 0.003 Å |
| b | 15.702 ± 0.004 Å |
| c | 12.084 ± 0.003 Å |
| α | 90° |
| β | 106.979 ± 0.005° |
| γ | 90° |
| Cell volume | 1886.6 ± 0.9 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.095 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.882 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4308131.cif |
| 179119 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/81. |
4308131.cif |
| 120081 | 2014-07-11 | Adding DOIs to range 4/30 structures. | 4308131.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308131.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4308131.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.