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Information card for entry 7200573
Preview
| Coordinates | 7200573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 Cl2 N4 O4 |
|---|---|
| Calculated formula | C14 H10 Cl2 N4 O4 |
| Title of publication | Hydrogen bonding in 1,2-diazine‒chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction |
| Authors of publication | Seliger, Janez; Žagar, Veselko; Gotoh, Kazuma; Ishida, Hiroyuki; Konnai, Akiko; Amino, Daiki; Asaji, Tetsuo |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 13 |
| Pages of publication | 2281 - 2286 |
| a | 3.7657 ± 0.0003 Å |
| b | 20.2197 ± 0.0015 Å |
| c | 9.6515 ± 0.0007 Å |
| α | 90° |
| β | 99.334 ± 0.002° |
| γ | 90° |
| Cell volume | 725.15 ± 0.09 Å3 |
| Cell temperature | 220 ± 1 K |
| Ambient diffraction temperature | 220 ± 1 K |
| Number of distinct elements | 5 |
| 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 | 0.0344 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0805 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180336 (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 7/20/05. |
7200573.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200573.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200573.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200573.cif |
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Users of the data should acknowledge the original authors of the
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