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Information card for entry 7208789
Preview
| Coordinates | 7208789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-H-Tetrazole, 1-(Phenylmethyl) |
|---|---|
| Chemical name | 1-H-Tetrazole, 1-(Phenylmethyl) |
| Formula | C8 H8 N4 |
| Calculated formula | C8 H8 N4 |
| SMILES | c1(ccccc1)Cn1cnnn1 |
| Title of publication | The unexpected but predictable tetrazole packing in flexible 1-benzyl-1H-tetrazole |
| Authors of publication | Spencer, John; Patel, Hiren; Deadman, John J.; Palmer, Rex A.; Male, Louise; Coles, Simon J.; Uzoh, Ogaga G.; Price, Sarah L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 20 |
| Pages of publication | 6441 |
| a | 7.6843 ± 0.0005 Å |
| b | 5.5794 ± 0.0004 Å |
| c | 9.4459 ± 0.0007 Å |
| α | 90° |
| β | 100.949 ± 0.004° |
| γ | 90° |
| Cell volume | 397.61 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0786 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180418 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/87. |
7208789.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 {}' |
7208789.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208789.cif |
| 71477 | 2013-01-20 | cif/ Adding structures of 7208789 via cif-deposit CGI script. |
7208789.cif |
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