Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4025993
Preview
| Coordinates | 4025993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ferrole complex |
|---|---|
| Chemical name | [Tricarbonyl-p-(1,1,1-tricarbonyl-4,5-dialkyl- 2,3-diacetyloxyferracyclopentadiene)Iron]' |
| Formula | C26 H16 Fe2 O10 |
| Calculated formula | C26 H16 Fe2 O10 |
| SMILES | [O]#C[Fe]123([Fe]456([C]1(c1ccccc1)=[C]6([C]5(OC(=O)C)=[C]24OC(=O)C)c1ccccc1)(C3=O)(C#[O])C#[O])(C#[O])C#[O] |
| Title of publication | Reactive Iron Carbonyl Reagents via Reaction of Metal Alkoxides with Fe(CO)5 or Fe2(CO)9: Synthesis of Cyclobutenediones via Double Carbonylation of Alkynes |
| Authors of publication | Mallesh Beesu; Mariappan Periasamy |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 543 - 549 |
| a | 16.411 ± 0.003 Å |
| b | 18.877 ± 0.004 Å |
| c | 8.4637 ± 0.0017 Å |
| α | 90° |
| β | 96.75 ± 0.03° |
| γ | 90° |
| Cell volume | 2603.8 ± 0.9 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178438 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59. |
4025993.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4025993.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025993.cif |
| 37402 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025993 via cif-deposit CGI script. |
4025993.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.