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Information card for entry 2019426
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| Coordinates | 2019426.cif |
|---|---|
| Structure factors | 2019426.hkl |
| Original paper (by DOI) | HTML |
| Common name | Trimesic acid‒pyrazine <i>N</i>,<i>N</i>'-dioxide (2/1) |
|---|---|
| Chemical name | Benzene-1,3,5-tricarboxylic acid‒pyrazine <i>N</i>,<i>N</i>'-dioxide (2/1) |
| Formula | C22 H16 N2 O14 |
| Calculated formula | C22 H16 N2 O14 |
| SMILES | c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.n1(=O)ccn(=O)cc1.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O |
| Title of publication | A supramolecular ladder-like network from trimesic acid and pyrazine <i>N</i>,<i>N</i>'-dioxide |
| Authors of publication | Yadav, Vitthal N.; Görbitz, Carl Henrik |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 43 - 45 |
| a | 7.9521 ± 0.0002 Å |
| b | 8.0939 ± 0.0002 Å |
| c | 8.6271 ± 0.0002 Å |
| α | 78.621 ± 0.001° |
| β | 80.7 ± 0.001° |
| γ | 79.769 ± 0.001° |
| Cell volume | 531.07 ± 0.02 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2019426.cif 2019426.hkl |
| 181864 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019426.cif 2019426.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019426.cif 2019426.hkl |
| 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. |
2019426.cif 2019426.hkl |
| 104793 | 2014-03-11 | cif/ hkl/ Adding structures of 2019426 via cif-deposit CGI script. |
2019426.cif 2019426.hkl |
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Users of the data should acknowledge the original authors of the
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