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Information card for entry 7150834
Preview
| Coordinates | 7150834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H27 Cu F6 N3 O4 |
|---|---|
| Calculated formula | C17 H27 Cu F6 N3 O4 |
| SMILES | [Cu]12(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[N]3(CC[N]1([C@H]1[C@H]([N]2(CC3)C)CCCC1)C)C |
| Title of publication | Investigation of macrocyclisation routes to 1,4,7-triazacyclononanes: efficient syntheses from 1,2-ditosylamides |
| Authors of publication | Stones, Graham; Tripoli, Régis; McDavid, Colin L.; Roux-Duplâtre, Kewin; Kennedy, Alan R.; Sherrington, David C.; Gibson, Colin L. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 374 - 384 |
| a | 8.3666 ± 0.0002 Å |
| b | 15.4945 ± 0.0003 Å |
| c | 16.3029 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2113.45 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0701 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.063 |
| Weighted residual factors for all reflections included in the refinement | 0.0719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180294 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/08. |
7150834.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150834.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150834.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150834.cif |
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