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Information card for entry 7215552
Preview
| Coordinates | 7215552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H12 N2 O6 |
|---|---|
| Calculated formula | C8 H12 N2 O6 |
| SMILES | C(=O)(c1nc(C)c(C(=O)O)nc1C)O.O.O |
| Title of publication | A new and efficient synthetic route for the synthesis of 3,6-dimethylpyrazine-2,5-dicarboxylic acid hydrate: molecular structure and unique supramolecular interactions |
| Authors of publication | Rambaran, Varma H.; Balof, Shawna; Moody, LaMaryet; VanDerveer, Don; Holder, Alvin A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 4 |
| Pages of publication | 580 - 582 |
| a | 5.559 ± 0.003 Å |
| b | 10.957 ± 0.005 Å |
| c | 8.429 ± 0.006 Å |
| α | 90° |
| β | 99.21 ± 0.03° |
| γ | 90° |
| Cell volume | 506.8 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200800 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218495 (current) | 2019-09-18 | cif/7/21/55/ Marked entry 7215552 as a duplicate of entry 7200800. |
7215552.cif |
| 218494 | 2019-09-18 | cif/7/21/55/ Updated bibliographic information in entry 7215552. |
7215552.cif |
| 180486 | 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 7/21/55. |
7215552.cif |
| 112520 | 2014-05-02 | cif/ Adding structures of 7215552 via cif-deposit CGI script. |
7215552.cif |
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Users of the data should acknowledge the original authors of the
structural data.