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Information card for entry 7054565
Preview
| Coordinates | 7054565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H8 N5 O1.5 |
|---|---|
| Calculated formula | C9 H8 N5 O1.5 |
| SMILES | n12nc(nc2nnc2c1cc(cc2)O)C.O |
| Title of publication | M2+and Ln3±catalyzed synthesis of a [1,2,4]triazine core via intramolecular C‒H/N‒H functionalization and C‒N bond formation (M = Mn, Zn, Cd; Ln = Dy, Tb) |
| Authors of publication | Chen, Wen-Bin; Li, Zhi-Xin; Yu, Xin-Wei; Yang, Meng; Qiu, Yan-Xuan; Dong, Wen |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 2 |
| Pages of publication | 1222 |
| a | 6.8792 ± 0.0011 Å |
| b | 20.841 ± 0.003 Å |
| c | 13.359 ± 0.003 Å |
| α | 90° |
| β | 103.471 ± 0.012° |
| γ | 90° |
| Cell volume | 1862.6 ± 0.6 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1283 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.1746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182221 (current) | 2016-04-20 | cif/7 Fixing Z values and formulae |
7054565.cif |
| 180099 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45. |
7054565.cif |
| 131098 | 2015-02-04 | cif/ Updating files of 7054561, 7054562, 7054563, 7054564, 7054565 Original log message: Adding full bibliography for 7054561--7054565.cif. |
7054565.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 {}' |
7054565.cif |
| 127903 | 2014-11-26 | cif/ Adding structures of 7054561, 7054562, 7054563, 7054564, 7054565 via cif-deposit CGI script. |
7054565.cif |
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Users of the data should acknowledge the original authors of the
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