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Information card for entry 7202373
Preview
| Coordinates | 7202373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C7 H14 Br N3 |
|---|---|
| Calculated formula | C7 H14 Br N3 |
| SMILES | [Br-].N1C2=[NH+]CCCN2CCC1 |
| Title of publication | A strategy for the propagation of hydrogen-bonding in bicyclic guanidinium salts |
| Authors of publication | Khalaf, Majid S.; Oakley, Sarah H.; Coles, Martyn P.; Hitchcock, Peter B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| a | 6.8903 ± 0.0003 Å |
| b | 8.803 ± 0.0004 Å |
| c | 15.1958 ± 0.0008 Å |
| α | 90° |
| β | 99.411 ± 0.002° |
| γ | 90° |
| Cell volume | 909.3 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| 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 |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7202373.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7202373.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7202373.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202373.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. | 7202373.cif |
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Users of the data should acknowledge the original authors of the
structural data.