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Information card for entry 2105508
Preview
| Coordinates | 2105508.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Phenylphosphonic acid‒4,4'-bipyridyl (1/1). |
|---|---|
| Formula | C16 H15 N2 O3 P |
| Calculated formula | C16 H15 N2 O3 P |
| SMILES | P(=O)([O-])(O)c1ccccc1.[nH+]1ccc(cc1)c1ccncc1 |
| Title of publication | Chain, Sheet and Framework Structures in the Adducts of Phenylphosphonic Acid with 4,4'-Bipyridyl (1/1), Piperazine (2/1) and 1,4-Diazabicyclo[2.2.2]octane (2/1) |
| Authors of publication | Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 2 |
| Pages of publication | 129 - 138 |
| a | 6.9026 ± 0.0008 Å |
| b | 9.7086 ± 0.0009 Å |
| c | 12.201 ± 0.002 Å |
| α | 77.138 ± 0.009° |
| β | 74.345 ± 0.01° |
| γ | 75.477 ± 0.008° |
| Cell volume | 751.55 ± 0.17 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0672 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections | 0.1328 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections | 1.066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.192 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105508.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 {}' |
2105508.cif |
| 90901 | 2013-11-21 | cif/ Adding structures of 2105508, 2105509, 2105510 via cif-deposit CGI script. |
2105508.cif |
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Users of the data should acknowledge the original authors of the
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