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Information card for entry 2017852
Preview
| Coordinates | 2017852.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N-</i>(4-nitrophenyl)pyridine-2-carboxamide |
|---|---|
| Formula | C12 H9 N3 O3 |
| Calculated formula | C12 H9 N3 O3 |
| SMILES | c1cccc(C(=O)Nc2ccc(cc2)N(=O)=O)n1 |
| Title of publication | Unconventional hydrogen bonding and π-stacking in two substituted pyridine carboxamides |
| Authors of publication | Wilson, Colin R.; Munro, Orde Q. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o513 - o516 |
| a | 6.149 ± 0.0003 Å |
| b | 7.3055 ± 0.0003 Å |
| c | 13.6613 ± 0.0005 Å |
| α | 100.162 ± 0.004° |
| β | 97.147 ± 0.003° |
| γ | 112.76 ± 0.004° |
| Cell volume | 544.33 ± 0.05 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017852.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017852.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017852.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017852.cif |
| 4160 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017852 via cif-deposit CGI script. |
2017852.cif |
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Users of the data should acknowledge the original authors of the
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