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Information card for entry 2228694
Preview
| Coordinates | 2228694.cif |
|---|---|
| Structure factors | 2228694.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-aqua-bis{triaqua[5-(1-oxopyridin-4-yl)tetrazol-1-ido]sodium} |
|---|---|
| Formula | C12 H24 N10 Na2 O10 |
| Calculated formula | C12 H24 N10 Na2 O10 |
| SMILES | [Na]1([O]=n2ccc(cc2)c2[n-]nnn2)([OH2])([OH2])([OH2])[OH2][Na]([O]=n2ccc(cc2)c2[n-]nnn2)([OH2])([OH2])([OH2])[OH2]1 |
| Title of publication | Di-μ-aqua-bis{triaqua[5-(1-oxopyridin-4-yl)tetrazol-1-ido]sodium} |
| Authors of publication | Dai, Jing; Chen, Xin-Yuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | m111 |
| a | 6.887 ± 0.002 Å |
| b | 7.52 ± 0.0015 Å |
| c | 12.258 ± 0.005 Å |
| α | 78.16 ± 0.04° |
| β | 83.42 ± 0.04° |
| γ | 66.68 ± 0.03° |
| Cell volume | 570.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228694.cif 2228694.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228694.cif 2228694.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228694.cif 2228694.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. | 2228694.cif 2228694.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228694.cif 2228694.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228694.cif 2228694.hkl |
| 9826 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228694 via cif-deposit CGI script. |
2228694.cif |
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Users of the data should acknowledge the original authors of the
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