Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229507
Preview
| Coordinates | 2229507.cif |
|---|---|
| Structure factors | 2229507.hkl |
| Original IUCr paper | HTML |
| Chemical name | (η^4^-<i>s</i>-<i>cis</i>-1,3-Butadiene)tetracarbonylchromium(0) |
|---|---|
| Formula | C8 H6 Cr O4 |
| Calculated formula | C8 H6 Cr O4 |
| SMILES | [Cr]123(C#[O])(C#[O])(C#[O])(C#[O])[CH]([CH]1=[CH2]2)=[CH2]3 |
| Title of publication | (η^4^-<i>s</i>-<i>cis</i>-1,3-Butadiene)tetracarbonylchromium(0) |
| Authors of publication | Reiss, Guido J.; Finze, Maik |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | m333 |
| a | 6.4011 ± 0.0008 Å |
| b | 6.7666 ± 0.0008 Å |
| c | 11.0642 ± 0.001 Å |
| α | 84.728 ± 0.007° |
| β | 81.84 ± 0.008° |
| γ | 69.127 ± 0.008° |
| Cell volume | 442.8 ± 0.09 Å3 |
| Cell temperature | 137 ± 1 K |
| Ambient diffraction temperature | 137 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181216 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/95. |
2229507.cif 2229507.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229507.cif 2229507.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229507.cif 2229507.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229507.cif 2229507.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229507.cif 2229507.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229507.cif 2229507.hkl |
| 17567 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229507 via cif-deposit CGI script. |
2229507.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.