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Information card for entry 1542473
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| Coordinates | 1542473.cif |
|---|---|
| Structure factors | 1542473.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Dimethylammonium 2-amino-5-nitroterephthalate hemihydrate |
|---|---|
| Formula | C10 H14 N8 O6.5 |
| Calculated formula | C10 H14 N3 O6.5 |
| SMILES | O.C[NH2+]C.c1(c(cc(c(c1)N)C(=O)O)N(=O)=O)C(=O)[O-] |
| Title of publication | Dimethylammonium 2-amino-5-nitroterephthalate hemihydrate |
| Authors of publication | Krueger, Martin; Albat, Martin; Pieper, Florian; Stock, Norbert |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x160048 |
| a | 21.494 ± 0.004 Å |
| b | 6.43 ± 0.0013 Å |
| c | 19.193 ± 0.004 Å |
| α | 90° |
| β | 99.98 ± 0.03° |
| γ | 90° |
| Cell volume | 2612.5 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.113 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194547 (current) | 2017-03-27 | cif/1 Fixing some wrong Z values and formulae |
1542473.cif 1542473.hkl |
| 181861 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542473.cif 1542473.hkl |
| 177521 | 2016-03-04 | cif/ Updating files of 1542473 Original log message: Adding full bibliography for 1542473.cif. |
1542473.cif 1542473.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542473.cif 1542473.hkl |
| 176529 | 2016-02-17 | cif/ hkl/ Adding structures of 1542473 via cif-deposit CGI script. |
1542473.cif 1542473.hkl |
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Users of the data should acknowledge the original authors of the
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