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Information card for entry 1513843
Preview
| Coordinates | 1513843.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [bis((1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-2-ylidene)phosphino)arsinium]Chloride |
|---|---|
| Formula | C66 H96 As Cl N4 O3 P2 |
| Calculated formula | C66 H96 As Cl N4 O3 P2 |
| SMILES | [As](P=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C)P=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Cl-].O1CCCC1.O1CCCC1.O1CCCC1 |
| Title of publication | Sodium phosphaethynolate, Na(OCP), as a “P” transfer reagent for the synthesis of N-heterocyclic carbene supported P3 and PAsP radicals |
| Authors of publication | Tondreau, Aaron M.; Benkő, Zoltán; Harmer, Jeffrey R.; Grützmacher, Hansjörg |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 1545 |
| a | 24.928 ± 0.0012 Å |
| b | 14.103 ± 0.0007 Å |
| c | 17.8654 ± 0.0008 Å |
| α | 90° |
| β | 92.468 ± 0.002° |
| γ | 90° |
| Cell volume | 6274.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513843.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513843.cif |
| 107087 | 2014-03-17 | cif/ Adding structures of 1513839, 1513840, 1513841, 1513842, 1513843, 1513844, 1513845 via cif-deposit CGI script. |
1513843.cif |
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