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Information card for entry 1501650
Preview
| Coordinates | 1501650.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,5-dinitrobenzonitrile and pyrene |
|---|---|
| Formula | C23 H13 N3 O4 |
| Calculated formula | C23 H13 N3 O4 |
| SMILES | O=N(=O)c1cc(N(=O)=O)cc(c1)C#N.c12c3c4c(ccc3ccc1)cccc4cc2 |
| Title of publication | Pyrene-modified quartz crystal microbalance for the detection of polynitroaromatic compounds. |
| Authors of publication | Vaiyapuri, Rajendran; Greenland, Barnaby W.; Elliott, Joanne M.; Hayes, Wayne; Bennett, Roger A.; Cardin, Christine J.; Colquhoun, Howard M.; Etman, Haitham; Murray, Claire A. |
| Journal of publication | Analytical chemistry |
| Year of publication | 2011 |
| Journal volume | 83 |
| Journal issue | 16 |
| Pages of publication | 6208 - 6214 |
| a | 10.8636 ± 0.0002 Å |
| b | 14.0746 ± 0.0002 Å |
| c | 12.4274 ± 0.0003 Å |
| α | 90° |
| β | 109.674 ± 0.002° |
| γ | 90° |
| Cell volume | 1789.23 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0392 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for all reflections | 0.1217 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0322 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501650.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1501650.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501650.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501650.cif |
| 34333 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 1501650 via cif-deposit CGI script. |
1501650.cif |
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