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Information card for entry 2237549
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| Coordinates | 2237549.cif |
|---|---|
| Structure factors | 2237549.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | bis(3,5-diamino-4<i>H</i>-1,2,4-triazol-1-ium) 3,4-dioxocyclobutane-1,2-diolate |
|---|---|
| Formula | C8 H12 N10 O4 |
| Calculated formula | C8 H12 N10 O4 |
| SMILES | O=C1C([O-])=C([O-])C1=O.[nH]1c(n[nH+]c1N)N.[nH]1c(n[nH+]c1N)N |
| Title of publication | Bis(3,5-diamino-4<i>H</i>-1,2,4-triazol-1-ium) 3,4-dioxocyclobutane-1,2-diolate |
| Authors of publication | Fun, Hoong-Kun; Loh, Wan-Sin; Johnson, Atim; Yousuf, Sammer; Eno, Ededet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o353 - o354 |
| a | 15.7186 ± 0.0002 Å |
| b | 11.6533 ± 0.0002 Å |
| c | 6.8618 ± 0.0001 Å |
| α | 90° |
| β | 91.734 ± 0.001° |
| γ | 90° |
| Cell volume | 1256.32 ± 0.03 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0548 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237549.cif 2237549.hkl |
| 181297 | 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 2/23/75. |
2237549.cif 2237549.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. |
2237549.cif 2237549.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237549.cif 2237549.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237549.cif 2237549.hkl |
| 78845 | 2013-04-02 | cif/ Adding structures of 2237549 via cif-deposit CGI script. |
2237549.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.