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Information card for entry 2239743
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| Coordinates | 2239743.cif |
|---|---|
| Structure factors | 2239743.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,5-Diazido-1,4-phenylene dibutyrate |
|---|---|
| Formula | C14 H16 N6 O4 |
| Calculated formula | C14 H16 N6 O4 |
| SMILES | c1(cc(OC(=O)CCC)c(cc1OC(=O)CCC)N=N#N)N=N#N |
| Title of publication | Crystal structures of 2,5-diazido-1,4-phenylene diacetate and 2,5-diazido-1,4-phenylene dibutyrate |
| Authors of publication | Glöcklhofer, Florian; Fröhlich, Johannes; Stöger, Berthold; Weil, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 39 - 42 |
| a | 11.5875 ± 0.0019 Å |
| b | 5.1485 ± 0.0008 Å |
| c | 14.327 ± 0.002 Å |
| α | 90° |
| β | 108.496 ± 0.005° |
| γ | 90° |
| Cell volume | 810.6 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0769 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0462 |
| Weighted residual factors for all reflections included in the refinement | 0.0478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.15 |
| 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. |
2239743.cif 2239743.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239743.cif 2239743.hkl |
| 181316 | 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 2/23/97. |
2239743.cif 2239743.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. |
2239743.cif 2239743.hkl |
| 118967 | 2014-07-04 | cif/ hkl/ Adding structures of 2239742, 2239743 via cif-deposit CGI script. |
2239743.cif 2239743.hkl |
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