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Information card for entry 7151196
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| Coordinates | 7151196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H26 Cl6 D6 N6 |
|---|---|
| Calculated formula | C18 H32 Cl6 N6 |
| SMILES | C12=[N+]3CCCN2CCCN1CN1C2=[N+](CCCN2CCC1)C3.C(Cl)Cl.[Cl-].C(Cl)Cl.[Cl-] |
| Title of publication | Nucleophilic activity of a linked bis{guanidine} leading to formation of a dicationic C4N4-heterocycle. |
| Authors of publication | Coles, Martyn P.; Lee, Steven F.; Oakley, Sarah H.; Estiu, Guillermina; Hitchcock, Peter B. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2007 |
| Journal volume | 5 |
| Journal issue | 24 |
| Pages of publication | 3909 - 3911 |
| a | 18.3557 ± 0.0005 Å |
| b | 10.5375 ± 0.0003 Å |
| c | 13.167 ± 0.0003 Å |
| α | 90° |
| β | 103.55 ± 0.001° |
| γ | 90° |
| Cell volume | 2475.91 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180297 (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 7/15/11. |
7151196.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151196.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151196.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7151196.cif |
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Users of the data should acknowledge the original authors of the
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