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Information card for entry 2239607
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| Coordinates | 2239607.cif |
|---|---|
| Structure factors | 2239607.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Cyano-1,3-phenylene diacetate |
|---|---|
| Formula | C11 H9 N O4 |
| Calculated formula | C11 H9 N O4 |
| SMILES | N#Cc1cc(OC(=O)C)cc(c1)OC(=O)C |
| Title of publication | 5-Cyano-1,3-phenylene diacetate |
| Authors of publication | Abbassi, Bahar; Brumfield, Michela; Jones, Lloyd M.; Nesterov, Vladimir N.; Carr, Andrew J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o712 |
| a | 6.2293 ± 0.0005 Å |
| b | 21.1153 ± 0.0017 Å |
| c | 8.5989 ± 0.0007 Å |
| α | 90° |
| β | 109.171 ± 0.001° |
| γ | 90° |
| Cell volume | 1068.32 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239607.cif 2239607.hkl |
| 181896 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239607.cif 2239607.hkl |
| 181315 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/96. |
2239607.cif 2239607.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239607.cif 2239607.hkl |
| 114427 | 2014-05-24 | cif/ hkl/ Adding structures of 2239607 via cif-deposit CGI script. |
2239607.cif 2239607.hkl |
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