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Information card for entry 2238351
Preview
| Coordinates | 2238351.cif |
|---|---|
| Structure factors | 2238351.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[6-(3,5-Dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]guanidin-2-ium perchlorate methanol monosolvate |
|---|---|
| Formula | C9 H16 Cl N9 O5 |
| Calculated formula | C9 H16 Cl N9 O5 |
| SMILES | Cl(=O)(=O)(=O)[O-].NC(=[NH2+])Nc1nnc(nn1)n1nc(cc1C)C.OC |
| Title of publication | 1-[6-(3,5-Dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]guanidin-2-ium perchlorate methanol monosolvate |
| Authors of publication | Hu, Yong-Peng; Yan, Biao; Li, Jie; Ma, Hai-Xia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1332 |
| a | 12.7906 ± 0.0015 Å |
| b | 8.0149 ± 0.001 Å |
| c | 16.644 ± 0.002 Å |
| α | 90° |
| β | 108.305 ± 0.001° |
| γ | 90° |
| Cell volume | 1619.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0457 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/83. |
2238351.cif 2238351.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238351.cif 2238351.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238351.cif 2238351.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238351.cif 2238351.hkl |
| 88192 | 2013-09-04 | cif/ Adding structures of 2238351 via cif-deposit CGI script. |
2238351.cif |
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