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Information card for entry 7052649
Preview
| Coordinates | 7052649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C7 H10 Br N3 |
|---|---|
| Calculated formula | C7 H10 Br N3 |
| SMILES | [Br-].n1(c[n+](cc1)C)CCC#N |
| Title of publication | Synthesis of N-cyanoalkyl-functionalized imidazolium nitrate and dicyanamide ionic liquids with a comparison of their thermal properties for energetic applications |
| Authors of publication | Drab, David M.; Smiglak, Marcin; Shamshina, Julia L.; Kelley, Steven P.; Schneider, Stefan; Hawkins, Tommy W.; Rogers, Robin D. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 8 |
| Pages of publication | 1701 |
| a | 9.5124 ± 0.0007 Å |
| b | 11.5501 ± 0.0008 Å |
| c | 16.6392 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1828.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.0526 |
| Weighted residual factors for all reflections included in the refinement | 0.0549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| 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. |
7052649.cif |
| 180080 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/26. |
7052649.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7052649.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052649.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052649.cif |
| 23557 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7052649, 7052650, 7052651, 7052652 via cif-deposit CGI script. |
7052649.cif |
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Users of the data should acknowledge the original authors of the
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