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Information card for entry 1529387
Preview
| Coordinates | 1529387.cif |
|---|---|
| Structure factors | 1529387.hkl |
| Original paper (by DOI) | HTML |
| Formula | C3 H8 F N4 O2 |
|---|---|
| Calculated formula | C2 H4 F N6 O3 |
| Title of publication | Crystal and molecular structure of nitraminotetrazole and nitramino-1,2,4-triazole. IV. 5-nitraminotetrazole sodium salt sesquihydrate |
| Authors of publication | A.M. Astakhov; A.D. Vasiliev; M.S. Molokeev; L.A. Kruglyakova; A.M. Sirotinin; R.S. Stepanov |
| Journal of publication | Journal of Structural Chemistry |
| Year of publication | 2004 |
| Journal volume | 45 |
| Journal issue | 3 |
| Pages of publication | 537 - 540 |
| a | 3.551 ± 0.001 Å |
| b | 21.834 ± 0.004 Å |
| c | 9.075 ± 0.002 Å |
| α | 90° |
| β | 110.68 ± 0.03° |
| γ | 90° |
| Cell volume | 658.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0634 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1767 |
| Weighted residual factors for all reflections included in the refinement | 0.179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.847 |
| Diffraction radiation wavelength | 1.5406 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181862 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1529387.cif 1529387.hkl |
| 153317 | 2015-08-10 | cif/ hkl/ Adding structures of 1529387 via cif-deposit CGI script. |
1529387.cif 1529387.hkl |
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Users of the data should acknowledge the original authors of the
structural data.