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Information card for entry 4065325
Preview
| Coordinates | 4065325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H34 B Co2 N O6 |
|---|---|
| Calculated formula | C38 H34 B Co2 N O6 |
| SMILES | [Co]12([Co]3(C#[O])(C#[O])(C#[O])[CH]1=[C]23C[N+]1(CCCC1)C)(C#[O])(C#[O])C#[O].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | The Pauson-Khand Reaction: A Gas-Phase and Solution-Phase Examination Using Electrospray Ionization Mass Spectrometry |
| Authors of publication | Henderson, Matthew A.; Luo, Jingwei; Oliver, Allen; McIndoe, J. Scott |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 20 |
| Pages of publication | 5471 |
| a | 19.1 ± 0.002 Å |
| b | 10.9572 ± 0.0011 Å |
| c | 17.5214 ± 0.0018 Å |
| α | 90° |
| β | 113.705 ± 0.002° |
| γ | 90° |
| Cell volume | 3357.5 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178546 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/53. |
4065325.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065325.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065325.cif |
| 33251 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065325, 4065326, 4065327 via cif-deposit CGI script. |
4065325.cif |
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Users of the data should acknowledge the original authors of the
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