Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7020144
Preview
| Coordinates | 7020144.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H24 Fe O7 |
|---|---|
| Calculated formula | C19 H24 Fe O7 |
| SMILES | [Fe]123(C#[O])(C#[O])(C#[O])[C]4(OC(=O)C(C)(C)C)[CH]1=[C]2(OC(=O)C(C)(C)C)CC[CH]3=4 |
| Title of publication | Acyloxybutadiene tricarbonyl iron complexes as enzyme-triggered CO-releasing molecules (ET-CORMs): a structure-activity relationship study. |
| Authors of publication | Romanski, Steffen; Kraus, Birgit; Guttentag, Miguel; Schlundt, Waldemar; Rücker, Hannelore; Adler, Andreas; Neudörfl, Jörg-Martin; Alberto, Roger; Amslinger, Sabine; Schmalz, Hans-Günther |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 45 |
| Pages of publication | 13862 - 13875 |
| a | 13.5179 ± 0.0016 Å |
| b | 12.1754 ± 0.0007 Å |
| c | 12.5175 ± 0.0015 Å |
| α | 90° |
| β | 100.201 ± 0.003° |
| γ | 90° |
| Cell volume | 2027.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0916 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1592 |
| Weighted residual factors for all reflections included in the refinement | 0.1803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.214 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179905 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/01. |
7020144.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020144.cif |
| 71512 | 2013-01-20 | cif/ Adding structures of 7020140, 7020141, 7020142, 7020143, 7020144, 7020145, 7020146 via cif-deposit CGI script. |
7020144.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.