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Information card for entry 7205663
Preview
| Coordinates | 7205663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C8 H10 N2 O6 |
|---|---|
| Calculated formula | C8 H10 N2 O6 |
| SMILES | C(=O)([C@@H]([C@H](C(=O)O)O)O)O.c1cnccn1 |
| Title of publication | Supramolecular metathesis: co-former exchange in co-crystals of pyrazine with (R,R)-, (S,S)-, (R,S)- and (S,S/R,R)-tartaric acid |
| Authors of publication | Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3122 |
| a | 4.9179 ± 0.0005 Å |
| b | 5.4897 ± 0.0007 Å |
| c | 9.5322 ± 0.0011 Å |
| α | 92.426 ± 0.009° |
| β | 102.087 ± 0.009° |
| γ | 94.81 ± 0.009° |
| Cell volume | 250.28 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0629 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for all reflections included in the refinement | 0.0737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.804 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205663.cif |
| 180387 | 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 7/20/56. |
7205663.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205663.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205663.cif |
| 20983 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205663, 7205664, 7205665, 7205666 via cif-deposit CGI script. |
7205663.cif |
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Users of the data should acknowledge the original authors of the
structural data.