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Information card for entry 2019506
Preview
| Coordinates | 2019506.cif |
|---|---|
| Structure factors | 2019506.hkl |
| Original IUCr paper | HTML |
| Chemical name | Sodium 2-hydroxy-5-[(<i>E</i>)-(4-nitrophenyl)diazenyl]benzoate trihydrate |
|---|---|
| Formula | C13 H14 N3 Na O8 |
| Calculated formula | C13 H14 N3 Na O8 |
| SMILES | c1(ccc(/N=N/c2ccc(N(=O)=O)cc2)cc1C(=O)[O-])O.[Na+].O.O.O |
| Title of publication | <i>syn</i> and <i>anti</i> conformations in 2-hydroxy-5-[(<i>E</i>)-(4-nitrophenyl)diazenyl]benzoic acid and two related salts |
| Authors of publication | Yatsenko, Alexandr V.; Paseshnichenko, Ksenia A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 493 - 497 |
| a | 7.2123 ± 0.0005 Å |
| b | 13.0205 ± 0.0008 Å |
| c | 17.0317 ± 0.0011 Å |
| α | 77.185 ± 0.006° |
| β | 80.933 ± 0.005° |
| γ | 83.401 ± 0.005° |
| Cell volume | 1534.76 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.073 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019506.cif 2019506.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019506.cif 2019506.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019506.cif 2019506.hkl |
| 115934 | 2014-06-06 | cif/ Updating files of 2019506, 2019507, 2019508 Original log message: Adding full bibliography for 2019506--2019508.cif. |
2019506.cif 2019506.hkl |
| 111638 | 2014-04-25 | cif/ hkl/ Adding structures of 2019506, 2019507, 2019508 via cif-deposit CGI script. |
2019506.cif 2019506.hkl |
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Users of the data should acknowledge the original authors of the
structural data.