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Information card for entry 8000128
Preview
| Coordinates | 8000128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H8 N2 O |
|---|---|
| Calculated formula | C10 H8 N2 O |
| SMILES | c1ccc(C(=O)c2ccccn2)[nH]1 |
| Title of publication | 2-Picolinoylpyrrole: A New Entry to Metal-complexing Agent |
| Authors of publication | Ono, Yuki; Furuta, Hiroyuki |
| Journal of publication | Chemistry Letters |
| Year of publication | 2006 |
| Journal volume | 35 |
| Journal issue | 7 |
| Pages of publication | 750 |
| a | 5.9609 ± 0.0004 Å |
| b | 13.1442 ± 0.0008 Å |
| c | 10.6141 ± 0.0007 Å |
| α | 90° |
| β | 95.812 ± 0.001° |
| γ | 90° |
| Cell volume | 827.35 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8000128.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8000128.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 {}' |
8000128.cif |
| 94276 | 2014-01-22 | cif/ Adding structures of 8000128 via cif-deposit CGI script. |
8000128.cif |
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Users of the data should acknowledge the original authors of the
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