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Information card for entry 4506170
Preview
| Coordinates | 4506170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | H(3PCO) |
|---|---|
| Chemical name | 3-Pyridyl-cyanoxime |
| Formula | C7 H5 N3 O |
| Calculated formula | C7 H5 N3 O |
| SMILES | C(=N\O)(C#N)/c1cnccc1 |
| Title of publication | Synthesis, Characterization, and Studies of Coordination-Polymeres With Isomeric Pyridylcyanoximes: Route to Metal Ribbons With Very Short Tl···Tl Separations |
| Authors of publication | Marcano, Daniela; Gerasimchuk, Nikolay; Nemykin, Victor; Silchenko, Svitlana |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 2877 |
| a | 3.781 ± 0.0007 Å |
| b | 17.026 ± 0.0015 Å |
| c | 10.941 ± 0.004 Å |
| α | 90° |
| β | 97.51 ± 0.003° |
| γ | 90° |
| Cell volume | 698.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.2488 |
| Residual factor for significantly intense reflections | 0.0777 |
| Weighted residual factors for significantly intense reflections | 0.1513 |
| Weighted residual factors for all reflections included in the refinement | 0.1921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.797 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506170.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4506170.cif |
| 179597 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/61. |
4506170.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 {}' |
4506170.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506170.cif |
| 62164 | 2012-07-07 | cif/ Adding structures of 4506170, 4506171, 4506172, 4506173 via cif-deposit CGI script. |
4506170.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.