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Information card for entry 4105331
Preview
| Coordinates | 4105331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 6-KetoDipp-Triflate |
|---|---|
| Formula | C31 H41 F3 N2 O5 S |
| Calculated formula | C31 H41 F3 N2 O5 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.[N+]1(=CN(C(=O)C(C1=O)(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | An N,N'-Diamidocarbene: Studies in C-H Insertion, Reversible Carbonylation, and Transition-Metal Coordination Chemistry |
| Authors of publication | Todd W. Hudnall; Christopher W. Bielawski |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 16039 - 16041 |
| a | 10.681 ± 0.002 Å |
| b | 15.35 ± 0.003 Å |
| c | 18.887 ± 0.004 Å |
| α | 90° |
| β | 92.59 ± 0.03° |
| γ | 90° |
| Cell volume | 3093.4 ± 1.1 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0987 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.142 |
| Weighted residual factors for all reflections included in the refinement | 0.171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4105331.cif |
| 178799 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/53. |
4105331.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105331.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105331.cif |
| 30526 | 2011-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4105331 via cif-deposit CGI script. |
4105331.cif |
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Users of the data should acknowledge the original authors of the
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