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Information card for entry 1506378
Preview
| Coordinates | 1506378.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | urotropine-N-oxide^.^formic acid |
|---|---|
| Formula | C7 H14 N4 O3 |
| Calculated formula | C7 H14 N4 O3 |
| SMILES | N12(=O)CN3CN(C2)CN(C1)C3.OC=O |
| Title of publication | Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid. |
| Authors of publication | Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2005 |
| Journal volume | 109 |
| Journal issue | 9 |
| Pages of publication | 1911 - 1919 |
| a | 6.8272 ± 0.0013 Å |
| b | 6.8456 ± 0.0013 Å |
| c | 19.484 ± 0.004 Å |
| α | 90° |
| β | 94.983 ± 0.003° |
| γ | 90° |
| Cell volume | 907.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0555 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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 1. |
1506378.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 {}' |
1506378.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506378.cif |
| 50267 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506378 via cif-deposit CGI script. |
1506378.cif |
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