Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4340483
Preview
| Coordinates | 4340483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H80 Fe4 N8 O16 P4 |
|---|---|
| Calculated formula | C76 H80 Fe4 N8 O16 P4 |
| SMILES | c12ccccc2c2[n]([nH]c(c3ccccc3)c2)[Fe]23(O1)[O]=P1(O[Fe]45([O]=P(O2)(O[Fe]26([n]7c(c8c(cccc8)O2)cc([nH]7)c2ccccc2)[O]=P(O[Fe]2([n]7c(c8c(cccc8)O2)cc([nH]7)c2ccccc2)([O]=P(O5)(O6)C(C)(C)C)O1)(O3)C(C)(C)C)C(C)(C)C)[n]1c(c2c(cccc2)O4)cc([nH]1)c1ccccc1)C(C)(C)C |
| Title of publication | Molecular Iron(III) Phosphonates: Synthesis, Structure, Magnetism, and Mössbauer Studies. |
| Authors of publication | Goura, Joydeb; Bag, Prasenjit; Mereacre, Valeriu; Powell, Annie K.; Chandrasekhar, Vadapalli |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 15 |
| Pages of publication | 8147 |
| a | 21.07 ± 0.005 Å |
| b | 21.07 ± 0.005 Å |
| c | 10.811 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 4799 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n :2 |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1756 |
| Weighted residual factors for all reflections included in the refinement | 0.1821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179507 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/04. |
4340483.cif |
| 121189 | 2014-08-05 | cif/ Updating files of 4340483, 4340484 Original log message: Adding full bibliography for 4340483--4340484.cif. |
4340483.cif |
| 120620 | 2014-07-22 | cif/ Adding structures of 4340483, 4340484 via cif-deposit CGI script. |
4340483.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.