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Information card for entry 4510850
Preview
| Coordinates | 4510850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H9 Br I N O |
|---|---|
| Calculated formula | C6 H9 Br I N O |
| SMILES | Ic1ccccc1[NH3+].[Br-].O |
| Title of publication | Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy |
| Authors of publication | Attrell, Robert J.; Widdifield, Cory M.; Korobkov, Ilia; Bryce, David L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 1641 |
| a | 7.8293 ± 0.0002 Å |
| b | 6.7808 ± 0.0002 Å |
| c | 17.7752 ± 0.0004 Å |
| α | 90° |
| β | 92.651 ± 0.001° |
| γ | 90° |
| Cell volume | 942.66 ± 0.04 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0182 |
| Residual factor for significantly intense reflections | 0.017 |
| Weighted residual factors for significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections included in the refinement | 0.0416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179655 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08. |
4510850.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 {}' |
4510850.cif |
| 113569 | 2014-05-13 | cif/ Adding structures of 4510850 via cif-deposit CGI script. |
4510850.cif |
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Users of the data should acknowledge the original authors of the
structural data.