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Information card for entry 2233286
Preview
| Coordinates | 2233286.cif |
|---|---|
| Structure factors | 2233286.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-3,3'-(Diazene-1,2-diyl)bis(1-methyl-1,4,5,6- tetrahydropyrrolo[3,4-<i>c</i>]pyrazol-5-ium) dinitrate dihydrate |
|---|---|
| Formula | C12 H22 N10 O8 |
| Calculated formula | C12 H22 N10 O8 |
| SMILES | c1(c2C[NH2+]Cc2n(n1)C)/N=N/c1c2c(C[NH2+]C2)n(C)n1.N(=O)(=O)[O-].O.N(=O)(=O)[O-].O |
| Title of publication | (<i>E</i>)-3,3'-(Diazene-1,2-diyl)bis(1-methyl-1,4,5,6-tetrahydropyrrolo[3,4-<i>c</i>]pyrazol-5-ium) dinitrate dihydrate |
| Authors of publication | Chen, Jin-Mei; Zhao, Hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o151 |
| a | 6.2344 ± 0.0012 Å |
| b | 7.7725 ± 0.0016 Å |
| c | 9.7071 ± 0.0019 Å |
| α | 99.56 ± 0.03° |
| β | 92.49 ± 0.03° |
| γ | 92.84 ± 0.03° |
| Cell volume | 462.64 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181254 (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 2/23/32. |
2233286.cif 2233286.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. |
2233286.cif 2233286.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233286.cif 2233286.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. | 2233286.cif 2233286.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233286.cif 2233286.hkl |
| 32349 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233286 via cif-deposit CGI script. |
2233286.cif |
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Users of the data should acknowledge the original authors of the
structural data.