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Information card for entry 7215568
Preview
| Coordinates | 7215568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 Br2 N2 O2 |
|---|---|
| Calculated formula | C16 H14 Br2 N2 O2 |
| SMILES | Brc1ccc(cc1)NC(=O)CCC(=O)Nc1ccc(Br)cc1 |
| Title of publication | Halogenâ‹Żhalogen interactions in assembling β-sheets into 2D layers in the bis-(4-halo-phenylamido)alkanes and their co-crystals via inter-halogen interactions |
| Authors of publication | Samai, Suman; Biradha, Kumar |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 482 - 492 |
| a | 17.08 ± 0.007 Å |
| b | 4.813 ± 0.002 Å |
| c | 9.831 ± 0.004 Å |
| α | 90° |
| β | 100.057 ± 0.012° |
| γ | 90° |
| Cell volume | 795.7 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0649 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1427 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200340 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218449 (current) | 2019-09-18 | cif/7/21/55/ Marked entries 7215565-7215581 as duplicates of entries 7200337-7200353. |
7215568.cif |
| 218448 | 2019-09-18 | cif/7/21/55/ Updated bibliographic information in entries 7215565-7215581. |
7215568.cif |
| 180486 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/55. |
7215568.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 {}' |
7215568.cif |
| 112523 | 2014-05-02 | cif/ Adding structures of 7215565, 7215566, 7215567, 7215568, 7215569, 7215570, 7215571, 7215572, 7215573, 7215574, 7215575, 7215576, 7215577, 7215578, 7215579, 7215580, 7215581 via cif-deposit CGI script. |
7215568.cif |
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Users of the data should acknowledge the original authors of the
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