Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4116272
Preview
| Coordinates | 4116272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Fe2(BPEAN)(OH)(OTf)](OTf)2 compound 1 |
|---|---|
| Formula | C44 H47 Cl6 F9 Fe2 N8 O10 S3 |
| Calculated formula | C44 H40 Cl6 F9 Fe2 N8 O10 S3 |
| Title of publication | Diiron Complexes of 1,8-Naphthyridine-Based Dinucleating Ligands as Models for Hemerythrin |
| Authors of publication | Chuan He; Amy M. Barrios; Dongwhan Lee; Jane Kuzelka; Roman M. Davydov; Stephen J. Lippard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2000 |
| Journal volume | 122 |
| Pages of publication | 12683 - 12690 |
| a | 10.9593 ± 0.0002 Å |
| b | 21.115 ± 0.0004 Å |
| c | 12.7534 ± 0.0001 Å |
| α | 90° |
| β | 99.296 ± 0.001° |
| γ | 90° |
| Cell volume | 2912.45 ± 0.08 Å3 |
| Cell temperature | 188 ± 2 K |
| Ambient diffraction temperature | 188 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0633 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.876 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
Version history is temporarily not available due to server issues.
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.