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Information card for entry 2019553
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| Coordinates | 2019553.cif |
|---|---|
| Structure factors | 2019553.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 4,4'-(diazenediyl)dibenzoate |
|---|---|
| Formula | C18 H18 N2 O4 |
| Calculated formula | C18 H18 N2 O4 |
| SMILES | CCOC(=O)c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)OCC |
| Title of publication | Substituent effects in <i>trans</i>-<i>p</i>,<i>p</i>'-disubstituted azobenzenes: X-ray structures at 100K and DFT-calculated structures |
| Authors of publication | Gajda, Katarzyna; Zarychta, Bartosz; Daszkiewicz, Zdzisław; Domański, Andrzej A.; Ejsmont, Krzysztof |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 575 - 579 |
| a | 14.7061 ± 0.0011 Å |
| b | 4.5005 ± 0.0004 Å |
| c | 11.5889 ± 0.0008 Å |
| α | 90° |
| β | 95.033 ± 0.006° |
| γ | 90° |
| Cell volume | 764.05 ± 0.1 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.071 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| 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. |
2019553.cif 2019553.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. |
2019553.cif 2019553.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. |
2019553.cif 2019553.hkl |
| 119345 | 2014-07-05 | cif/ Updating files of 2019552, 2019553 Original log message: Adding full bibliography for 2019552--2019553.cif. |
2019553.cif 2019553.hkl |
| 113922 | 2014-05-18 | cif/ hkl/ Adding structures of 2019552, 2019553 via cif-deposit CGI script. |
2019553.cif 2019553.hkl |
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Users of the data should acknowledge the original authors of the
structural data.