Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7036608
Preview
| Coordinates | 7036608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (μ-O)[FeL20i] |
|---|---|
| Formula | C44 H40 Fe2 N4 O13 |
| Calculated formula | C44 H40 Fe2 N4 O13 |
| SMILES | C1(=C(C=[N]2c3cc4ccccc4cc3[N]3=CC(=C(C)O[Fe]23(O1)O[Fe]123[N](=CC(=C(C)O2)C(=O)OC)c2cc4ccccc4cc2[N]1=CC(=C(C)O3)C(=O)OC)C(=O)OC)C(=O)OC)C |
| Title of publication | Iron(ii) spin crossover complexes with diaminonaphthalene-based Schiff base-like ligands: mononuclear complexes. |
| Authors of publication | Lochenie, Charles; Heinz, Julia; Milius, Wolfgang; Weber, Birgit |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 41 |
| Pages of publication | 18065 - 18077 |
| a | 9.027 ± 0.001 Å |
| b | 12.475 ± 0.001 Å |
| c | 17.885 ± 0.002 Å |
| α | 89.132 ± 0.01° |
| β | 85.598 ± 0.01° |
| γ | 85.422 ± 0.01° |
| Cell volume | 2001.6 ± 0.4 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 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 | 0.1222 |
| Residual factor for significantly intense reflections | 0.0861 |
| Weighted residual factors for significantly intense reflections | 0.2175 |
| Weighted residual factors for all reflections included in the refinement | 0.2431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.864 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7036608.cif |
| 171189 | 2015-12-09 | cif/ Updating files of 7036604, 7036605, 7036606, 7036607, 7036608, 7036609, 7036610, 7036611 Original log message: Adding full bibliography for 7036604--7036611.cif. |
7036608.cif |
| 158244 | 2015-09-23 | cif/ Adding structures of 7036604, 7036605, 7036606, 7036607, 7036608, 7036609, 7036610, 7036611 via cif-deposit CGI script. |
7036608.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.