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Information card for entry 4105267
Preview
| Coordinates | 4105267.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | D-63 |
|---|---|
| Chemical name | D-63 |
| Formula | C23 H25 F6 N3 O5 Pd |
| Calculated formula | C23 H25 F6 N3 O5 Pd |
| SMILES | [Pd]12([n]3c(c4[n]1cccc4)cccc3)[O]=C(N1CC(C)(C)CC1C2)C.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)O |
| Title of publication | Mechanism of N-Fluorobenzenesulfonimide Promoted Diamination and Carboamination Reactions: Divergent Reactivity of a Pd(IV) Species |
| Authors of publication | Paul A. Sibbald; Carolyn F. Rosewall; Rodney D. Swartz; Forrest E. Michael |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 15945 - 15951 |
| a | 22.0808 ± 0.0008 Å |
| b | 16.6729 ± 0.0006 Å |
| c | 14.5623 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5361.1 ± 0.3 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1382 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178798 (current) | 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 4/10/52. |
4105267.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4105267.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105267.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105267.cif |
| 30461 | 2011-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4105267 via cif-deposit CGI script. |
4105267.cif |
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