Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4344696
Preview
| Coordinates | 4344696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H66 Fe N6 O12 P S |
|---|---|
| Calculated formula | C60 H66 Fe N6 O12 P S |
| SMILES | [Fe]12345[N]6N(P7(=S)N([N]2=Cc2cccc(c2O3)OCCCCOc2c(cc3c(c2)Cc2cc(c(OCCCCOc8cccc(C=[N]4N7C)c8O5)cc2Cc2cc(c(OCCCCOc4cccc(C=6)c4O1)cc2C3)OC)OC)OC)C)C |
| Title of publication | Synthesis and Structural Studies of Gallium(III) and Iron(III) Hemicryptophane Complexes. |
| Authors of publication | Gosse, Isabelle; Robeyns, Koen; Bougault, Catherine; Martinez, Alexandre; Tinant, Bernard; Dutasta, Jean-Pierre |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 3 |
| Pages of publication | 1011 - 1013 |
| a | 12.05 ± 0.005 Å |
| b | 12.144 ± 0.005 Å |
| c | 23.02 ± 0.009 Å |
| α | 79.22 ± 0.02° |
| β | 81.96 ± 0.02° |
| γ | 61.53 ± 0.02° |
| Cell volume | 2904 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.0707 |
| Weighted residual factors for significantly intense reflections | 0.1935 |
| Weighted residual factors for all reflections included in the refinement | 0.2059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4344696.cif |
| 175574 | 2016-02-04 | cif/ Adding structures of 4344695, 4344696, 4344697 via cif-deposit CGI script. |
4344696.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.