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Information card for entry 8102485
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| Coordinates | 8102485.cif |
|---|---|
| External links | PubChem |
| Common name | dimethyl 2,2-dicyano-1-(4-nitrophenyl)propylphosphonate |
|---|---|
| Chemical name | dimethyl 2,2-dicyano-1-(4-nitrophenyl)propylphosphonate |
| Formula | C13 H14 N3 O5 P |
| Calculated formula | C13 H14 N3 O5 P |
| SMILES | C(C(C#N)(C#N)C)(c1ccc(cc1)N(=O)=O)P(=O)(OC)OC |
| Title of publication | Crystal structure of dimethyl 2,2-dicyano-1-(4-nitrophenyl)propylphosphonate, C13H14N3O5P |
| Authors of publication | Shoukang Wang; Li-Tao An; Kunbo Shi; Lin Zhao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 3 |
| Pages of publication | 461 |
| a | 18.205 ± 0.006 Å |
| b | 10.647 ± 0.004 Å |
| c | 7.858 ± 0.003 Å |
| α | 90° |
| β | 93.006 ± 0.004° |
| γ | 90° |
| Cell volume | 1521 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0699 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102485.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8102485.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102485.cif |
| 13224 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102485 via cif-deposit CGI script. |
8102485.cif |
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Users of the data should acknowledge the original authors of the
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