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Information card for entry 4075634
Preview
| Coordinates | 4075634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H21 Fe2 N O4 |
|---|---|
| Calculated formula | C26 H21 Fe2 N O4 |
| SMILES | [Fe]12345([Fe]678(C1=O)(C#[O])(C#[O])[CH]1[CH]2=[CH]3[CH]4=[CH]5[CH]6=[CH]7[CH]8=1)(=C(Nc1ccc(cc1)C)c1ccccc1)C#[O] |
| Title of publication | Cyclooctatetraene (COT)-Coordinated Diiron Carbene Complexes and Their Remarkable Thermolysis Reactions† |
| Authors of publication | Zhang, Lei; Zhang, Shu; Xu, Qiang; Sun, Jie; Chen, Jiabi |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 5 |
| Pages of publication | 933 |
| a | 8.2205 ± 0.0008 Å |
| b | 11.1668 ± 0.001 Å |
| c | 14.1767 ± 0.0013 Å |
| α | 105.139 ± 0.002° |
| β | 97.409 ± 0.002° |
| γ | 110.053 ± 0.002° |
| Cell volume | 1145.28 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0503 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4075634.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). |
4075634.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4075634.cif |
| 50596 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4075634, 4075635, 4075636, 4075637, 4075638 via cif-deposit CGI script. |
4075634.cif |
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Users of the data should acknowledge the original authors of the
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