Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7706201
Preview
| Coordinates | 7706201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C65 H60 B Fe N7 O |
|---|---|
| Calculated formula | C65 H60 B Fe N7 O |
| SMILES | [Fe]123(Oc4c([NH]3c3ccccc3)cc(cc4C(C)(C)C)C(C)(C)C)[n]3n(c(cc3c3ccccc3)c3ccccc3)[BH](n3[n]2c(c2ccccc2)cc3c2ccccc2)n2[n]1c(c1ccccc1)cc2c1ccccc1 |
| Title of publication | Tuning the stereoelectronic factors of iron(II)-2-aminophenolate complexes for the reaction with dioxygen: oxygenolytic C-C bond cleavage <i>vs</i>. oxidation of complex. |
| Authors of publication | Chatterjee, Sayanti; Banerjee, Sridhar; Jana, Rahul Dev; Bhattacharya, Shrabanti; Chakraborty, Biswarup; Jannuzzi, Sergio Augusto Venturinelli |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2021 |
| Journal volume | 50 |
| Journal issue | 5 |
| Pages of publication | 1901 - 1912 |
| a | 19.42 Å |
| b | 11.68 Å |
| c | 23.943 Å |
| α | 90° |
| β | 95.5° |
| γ | 90° |
| Cell volume | 5405.88 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7706201.cif |
| 262622 | 2021-03-05 | cif/ Updating files of 7706201, 7706202, 7706203 Original log message: Adding full bibliography for 7706201--7706203.cif. |
7706201.cif |
| 260136 | 2020-12-24 | cif/ Adding structures of 7706201, 7706202, 7706203 via cif-deposit CGI script. |
7706201.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.