Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082945
Preview
| Coordinates | 4082945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H44 Fe O2 Si3 |
|---|---|
| Calculated formula | C55 H44 Fe O2 Si3 |
| SMILES | [Fe]1234([Si](c5ccccc5)(c5ccccc5)c5ccccc5)(C#[O])(C#[O])[c]5([cH]1[cH]2[cH]3[cH]45)[Si]([Si](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | A New Approach to Directly Synthesize (η5-C5H4R)Fe(CO)2SiR′3by Reaction of Cyclopentadienes with Pentacarbonyliron and Hydrosilanes |
| Authors of publication | Gu, Guangna; Luo, Haiou; Sun, Huailin |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 7 |
| Pages of publication | 1710 |
| a | 13.121 ± 0.003 Å |
| b | 18.295 ± 0.004 Å |
| c | 18.676 ± 0.004 Å |
| α | 90° |
| β | 95.25 ± 0.03° |
| γ | 90° |
| Cell volume | 4464.3 ± 1.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0703 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1347 |
| Weighted residual factors for all reflections included in the refinement | 0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178718 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/29. |
4082945.cif |
| 109856 | 2014-04-17 | cif/ Updating files of 4082945 Original log message: Adding full bibliography for 4082945.cif. |
4082945.cif |
| 109780 | 2014-04-17 | cif/ (saulius@koala.ibt.lt) Restoring in bulk the COD CIFs that had their bibliographies update recently: svn merge -r109779:109651 . The problem was that: a) the COD deposition pipeline incorrectly folded some text fields; b) it removed last page number from some CIFs that had it before. An attempt to updated bibliographies will be repeated with corrected scripts. |
4082945.cif |
| 109727 | 2014-04-17 | cif/ Updating files of 4082945 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-28993/cifs/4082945.cif. |
4082945.cif |
| 108890 | 2014-04-04 | cif/ Adding structures of 4082945, 4082946, 4082947 via cif-deposit CGI script. |
4082945.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.