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Information card for entry 4330522
Preview
| Coordinates | 4330522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H23 N2 O5 P S |
|---|---|
| Calculated formula | C19 H23 N2 O5 P S |
| SMILES | c1n(c(c[n+]1C(C)C)P(=O)(c1ccccc1)c1ccccc1)C.S(=O)(=O)(O)[O-] |
| Title of publication | Synthesis of Backbone P-Functionalized Imidazol-2-ylidene Complexes: En Route to Novel Functional Ionic Liquids |
| Authors of publication | Paresh Kumar Majhi; Susanne Sauerbrey; Gregor Schnakenburg; Anthony J. Arduengo; Rainer Streubel |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 10408 - 10416 |
| a | 10.918 ± 0.0004 Å |
| b | 9.9022 ± 0.0006 Å |
| c | 18.843 ± 0.0009 Å |
| α | 90° |
| β | 98.05 ± 0.003° |
| γ | 90° |
| Cell volume | 2017.08 ± 0.17 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0835 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1561 |
| Weighted residual factors for all reflections included in the refinement | 0.1701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4330522.cif |
| 179408 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/05. |
4330522.cif |
| 79793 | 2013-04-05 | cif/ Adding structures of 4330522 via cif-deposit CGI script. |
4330522.cif |
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Users of the data should acknowledge the original authors of the
structural data.