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Information card for entry 4073006
Preview
| Coordinates | 4073006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H18 Fe2 O6 |
|---|---|
| Calculated formula | C23 H18 Fe2 O6 |
| SMILES | [Fe]123([Fe]4567(C#[O])(C#[O])[c]89[cH]4[cH]5[cH]6[c]78[CH]2=[CH]3[C@H]([C@]1(OCC)c1ccccc1)C9)(C#[O])(C#[O])C#[O].[Fe]123([Fe]4567(C#[O])(C#[O])[c]89[cH]4[cH]5[cH]6[c]78[CH]2=[CH]3[C@@H]([C@@]1(OCC)c1ccccc1)C9)(C#[O])(C#[O])C#[O] |
| Title of publication | Thermolytic Products Derived from Thermolysis of Cycloolefin-Coordinated Diiron Bridging Carbene Complexes† |
| Authors of publication | Zhang, Lei; Sun, Jie; Zhu, Huping; Tsumori, Nobuko; Xu, Qiang; Chen, Jiabi |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 10 |
| Pages of publication | 2630 |
| a | 10.6638 ± 0.001 Å |
| b | 12.03 ± 0.001 Å |
| c | 16.6822 ± 0.0014 Å |
| α | 90° |
| β | 105.89 ± 0.002° |
| γ | 90° |
| Cell volume | 2058.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0885 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.79 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178619 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/30. |
4073006.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4073006.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073006.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073006.cif |
| 46117 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073005, 4073006, 4073007, 4073008 via cif-deposit CGI script. |
4073006.cif |
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Users of the data should acknowledge the original authors of the
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