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Information card for entry 7213292
Preview
| Coordinates | 7213292.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 00023 |
|---|---|
| Formula | C9 H15 N6 O2 |
| Calculated formula | C9 H15 N6 O2 |
| SMILES | O=N1=C([N](=O)C(C1(C)C)(C)C)c1n[nH]c(n1)N |
| Title of publication | Concomitant ferro- and antiferromagnetic interactions in an H-bonded molecular ribbon duplex |
| Authors of publication | Daro, Nathalie; Sutter, Jean-Pascal; Pink, Maren; Kahn, (the late) Olivier |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2000 |
| Journal issue | 6 |
| Pages of publication | 1087 |
| a | 9.6167 ± 0.0004 Å |
| b | 14.6927 ± 0.0006 Å |
| c | 16.5683 ± 0.0007 Å |
| α | 90° |
| β | 94.11 ± 0.001° |
| γ | 90° |
| Cell volume | 2335 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7213292.cif |
| 180463 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/32. |
7213292.cif |
| 96023 | 2014-01-28 | cif/ Adding structures of 7213292 via cif-deposit CGI script. |
7213292.cif |
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Users of the data should acknowledge the original authors of the
structural data.