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Information card for entry 2105516
Preview
| Coordinates | 2105516.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4,4'-Biphenol‒1,2-diaminoethane (1/1) |
|---|---|
| Formula | C14 H18 N2 O2 |
| Calculated formula | C14 H18 N2 O2 |
| SMILES | Oc1ccc(cc1)c1ccc(cc1)O.NCCN |
| Title of publication | Formation of One-Dimensional Chains, Two-Dimensional Bilayers and a Three-Dimensional Diamondoid Architecture in Hydrogen-Bonded Adducts of 4,4'-Biphenol with 1,4-Diazabicyclo[2.2.2]octane and 1,2-Diaminoethane |
| Authors of publication | Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.; Patterson, I. L. J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 2 |
| Pages of publication | 151 - 161 |
| a | 8.2121 ± 0.0005 Å |
| b | 5.3401 ± 0.0003 Å |
| c | 14.6014 ± 0.0009 Å |
| α | 90° |
| β | 99.962 ± 0.007° |
| γ | 90° |
| Cell volume | 630.67 ± 0.07 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1035 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for all reflections | 0.1446 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Goodness-of-fit parameter for all reflections | 1.017 |
| Goodness-of-fit parameter for significantly intense reflections | 1.266 |
| 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. |
2105516.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 {}' |
2105516.cif |
| 90903 | 2013-11-21 | cif/ Adding structures of 2105514, 2105515, 2105516 via cif-deposit CGI script. |
2105516.cif |
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Users of the data should acknowledge the original authors of the
structural data.