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Information card for entry 4085010
Preview
| Coordinates | 4085010.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H14 Br3 N2 O3 Re |
|---|---|
| Calculated formula | C19 H14 Br3 N2 O3 Re |
| SMILES | [Re]1(Br)([N](=C(C(=[N]1c1ccc(Br)cc1)C)C)c1ccc(Br)cc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis, Spectroscopy, and Electrochemistry of (α-Diimine)M(CO)3Br, M = Mn, Re, Complexes: Ligands Isoelectronic to Bipyridyl Show Differences in CO2 Reduction. |
| Authors of publication | Vollmer, Matthew V.; Machan, Charles W.; Clark, Melissa L.; Antholine, William E.; Agarwal, Jay; Schaefer, 3rd, Henry F; Kubiak, Clifford P.; Walensky, Justin R. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 3 - 12 |
| a | 16.915 ± 0.003 Å |
| b | 12.037 ± 0.002 Å |
| c | 21.356 ± 0.004 Å |
| α | 90° |
| β | 105.133 ± 0.002° |
| γ | 90° |
| Cell volume | 4197.4 ± 1.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178739 (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 4/08/50. |
4085010.cif |
| 138310 | 2015-06-05 | cif/ Updating files of 4085006, 4085007, 4085008, 4085009, 4085010, 4085011, 4085012, 4085013, 4085014 Original log message: Adding full bibliography for 4085006--4085014.cif. |
4085010.cif |
| 130809 | 2015-02-04 | cif/ Updating files of 4085006, 4085007, 4085008, 4085009, 4085010, 4085011, 4085012, 4085013, 4085014 Original log message: Adding full bibliography for 4085006--4085014.cif. |
4085010.cif |
| 128675 | 2014-12-13 | cif/ Adding structures of 4085006, 4085007, 4085008, 4085009, 4085010, 4085011, 4085012, 4085013, 4085014 via cif-deposit CGI script. |
4085010.cif |
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Users of the data should acknowledge the original authors of the
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