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Information card for entry 1518727
Preview
| Coordinates | 1518727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C53 H53 F3 N4 O3 P2 S |
|---|---|
| Calculated formula | C53 H53 F3 N4 O3 P2 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.P12[N+](=CN(P(N1C(c1ccccc1)c1ccccc1)N2C(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(ccccc1)C |
| Title of publication | Extending N-heterocyclic carbene ligands into the third dimension: a new type of hybrid phosphazane/NHC system |
| Authors of publication | Roth, Torsten; Vasilenko, Vladislav; Benson, Callum G. M.; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 2506 |
| a | 24.05898 ± 0.00014 Å |
| b | 12.60445 ± 0.00006 Å |
| c | 17.26646 ± 0.00009 Å |
| α | 90° |
| β | 109.899 ± 0.0006° |
| γ | 90° |
| Cell volume | 4923.42 ± 0.05 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1518727.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. |
1518727.cif |
| 134903 | 2015-04-06 | cif/ Updating files of 1518727, 1518728, 1518729, 1518730, 1518731 Original log message: Adding full bibliography for 1518727--1518731.cif. |
1518727.cif |
| 131859 | 2015-02-14 | cif/ Adding structures of 1518727, 1518728, 1518729, 1518730, 1518731 via cif-deposit CGI script. |
1518727.cif |
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Users of the data should acknowledge the original authors of the
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