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Information card for entry 2237095
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| Coordinates | 2237095.cif |
|---|---|
| Structure factors | 2237095.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3-Dinitroazetidinium chloride |
|---|---|
| Formula | C3 H6 Cl N3 O4 |
| Calculated formula | C3 H6 Cl N3 O4 |
| SMILES | C1C(N(=O)=O)(N(=O)=O)C[NH2+]1.[Cl-] |
| Title of publication | 3,3-Dinitroazetidinium chloride |
| Authors of publication | Yan, Biao; Li, Hong-Ya; Zhao, Ning-Ning; Li, Jie; Ma, Hai-Xia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3376 |
| a | 6.6807 ± 0.0017 Å |
| b | 10.4409 ± 0.0017 Å |
| c | 9.9707 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 695.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 36 |
| Hermann-Mauguin space group symbol | C m c 21 |
| Hall space group symbol | C 2c -2 |
| Residual factor for all reflections | 0.0212 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181292 (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 2/23/70. |
2237095.cif 2237095.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. |
2237095.cif 2237095.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237095.cif 2237095.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237095.cif 2237095.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2237095.cif 2237095.hkl |
| 71375 | 2013-01-18 | cif/ Adding structures of 2237095 via cif-deposit CGI script. |
2237095.cif |
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Users of the data should acknowledge the original authors of the
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