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Information card for entry 2019507
Preview
| Coordinates | 2019507.cif |
|---|---|
| Structure factors | 2019507.hkl |
| Original IUCr paper | HTML |
| Common name | C.I. Mordant Orange 1 |
|---|---|
| Chemical name | 2-Hydroxy-5-[(<i>E</i>)-(4-nitrophenyl)diazenyl]benzoic acid |
| Formula | C13 H9 N3 O5 |
| Calculated formula | C13 H9 N3 O5 |
| SMILES | Oc1c(cc(N=Nc2ccc(N(=O)=O)cc2)cc1)C(=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 | 4.9319 ± 0.0005 Å |
| b | 11.6649 ± 0.0014 Å |
| c | 21.619 ± 0.002 Å |
| α | 90° |
| β | 94.991 ± 0.008° |
| γ | 90° |
| Cell volume | 1239 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0513 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| 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. |
2019507.cif 2019507.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. |
2019507.cif 2019507.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. |
2019507.cif 2019507.hkl |
| 115934 | 2014-06-06 | cif/ Updating files of 2019506, 2019507, 2019508 Original log message: Adding full bibliography for 2019506--2019508.cif. |
2019507.cif 2019507.hkl |
| 111638 | 2014-04-25 | cif/ hkl/ Adding structures of 2019506, 2019507, 2019508 via cif-deposit CGI script. |
2019507.cif 2019507.hkl |
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Users of the data should acknowledge the original authors of the
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