Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4111133
Preview
| Coordinates | 4111133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Fe(quindpm)~3~ |
|---|---|
| Formula | C54 H36 Fe N9 |
| Calculated formula | C54 H36 Fe N9 |
| SMILES | c1cn2[Fe]34([n]5cccc5=C(c2c1)c1c2ccccc2ncc1)([n]1cccc1=C(c1cccn31)c1c2ccccc2ncc1)[n]1cccc1=C(c1cccn41)c1c2ccccc2ncc1 |
| Title of publication | Topological Control in Heterometallic Metal-Organic Frameworks by Anion Templating and Metalloligand Design |
| Authors of publication | Sara R. Halper; Loi Do; Jay R. Stork; Seth M. Cohen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 15255 - 15268 |
| a | 25.335 ± 0.008 Å |
| b | 25.335 ± 0.008 Å |
| c | 14.613 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 8123 ± 6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.0759 |
| Weighted residual factors for significantly intense reflections | 0.2468 |
| Weighted residual factors for all reflections included in the refinement | 0.2563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111133.cif |
| 178882 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/11. |
4111133.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111133.cif |
| 60657 | 2012-06-15 | cif/ Adding structures of 4111133 via cif-deposit CGI script. |
4111133.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.