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Information card for entry 4302971
Preview
| Coordinates | 4302971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H45 Cu F3 N O3 P2 S |
|---|---|
| Calculated formula | C25 H45 Cu F3 N O3 P2 S |
| SMILES | [Cu]12[P](C(c3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)C)(C(C)(C)C)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | CuI Complexes with a Noninnocent PNP Ligand: Selective Dearomatization and Electrophilic Addition Reactivity |
| Authors of publication | Jarl Ivar van der Vlugt; Evgeny A. Pidko; Dieter Vogt; Martin Lutz; Anthony L. Spek |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 7513 - 7515 |
| a | 13.6123 ± 0.0006 Å |
| b | 15.5471 ± 0.001 Å |
| c | 16.7517 ± 0.0008 Å |
| α | 81.577 ± 0.003° |
| β | 67.116 ± 0.003° |
| γ | 69.008 ± 0.003° |
| Cell volume | 3049.3 ± 0.3 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1747 |
| Residual factor for significantly intense reflections | 0.0741 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4302971.cif |
| 179067 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/29. |
4302971.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4302971.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4302971.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4302971.cif |
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Users of the data should acknowledge the original authors of the
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