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Information card for entry 2240571
Preview
| Coordinates | 2240571.cif |
|---|---|
| Structure factors | 2240571.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[di-μ-aqua-{5-[(1<i>Z</i>)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,\ 3,4-tetrazol-1-ido-κ<i>N</i>^1^}sodium] |
|---|---|
| Formula | C10 H9 Cl N5 Na O2 |
| Calculated formula | C10 H9 Cl N5 Na O2 |
| SMILES | Clc1ccc(/C=C(/c2[n-]nnn2)C#N)cc1.[Na+].O.O |
| Title of publication | Crystal structure of poly[di-μ-aqua-{5-[(1<i>Z</i>)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,3,4-tetrazol-1-ido-κ<i>N</i>^1^}sodium] |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Saghier, Ahmed M. M.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | m102 - m103 |
| a | 22.0438 ± 0.0004 Å |
| b | 3.8343 ± 0.0001 Å |
| c | 15.0141 ± 0.0003 Å |
| α | 90° |
| β | 92.427 ± 0.001° |
| γ | 90° |
| Cell volume | 1267.89 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0382 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240571.cif 2240571.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240571.cif 2240571.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240571.cif 2240571.hkl |
| 135223 | 2015-04-10 | cif/ hkl/ Adding structures of 2240571 via cif-deposit CGI script. |
2240571.cif 2240571.hkl |
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Users of the data should acknowledge the original authors of the
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