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Information card for entry 2230163
Preview
| Coordinates | 2230163.cif |
|---|---|
| Structure factors | 2230163.hkl |
| Original IUCr paper | HTML |
| Chemical name | Rubidium 2,4,6-trioxo-1,3-diazinan-5-ide‒1,3-diazinane-2,4,6-trione‒water (1/1/1) |
|---|---|
| Formula | C8 H9 N4 O7 Rb |
| Calculated formula | C8 H9 N4 O7 Rb |
| SMILES | [Rb+].N1C(=O)NC(=O)CC1=O.N1C(=O)NC(=O)C=C1[O-].O |
| Title of publication | Rubidium 2,4,6-trioxo-1,3-diazinan-5-ide‒1,3-diazinane-2,4,6-trione‒water (1/1/1) |
| Authors of publication | Gryl, Marlena; Stadnicka, Katarzyna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m571 - m572 |
| a | 9.881 ± 0.0001 Å |
| b | 19.679 ± 0.0005 Å |
| c | 6.453 ± 0.0003 Å |
| α | 90° |
| β | 108.26 ± 0.02° |
| γ | 90° |
| Cell volume | 1191.59 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Cell measurement pressure | 98.6 kPa |
| 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 | 0.0299 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for all reflections | 0.0592 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections | 1.033 |
| 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 |
|---|---|---|---|
| 181223 (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 2/23/01. |
2230163.cif 2230163.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2230163.cif 2230163.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230163.cif 2230163.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. | 2230163.cif 2230163.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230163.cif 2230163.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230163.cif 2230163.hkl |
| 20241 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230163 via cif-deposit CGI script. |
2230163.cif |
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Users of the data should acknowledge the original authors of the
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