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Information card for entry 4104553
Preview
| Coordinates | 4104553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H24 Cl N |
|---|---|
| Calculated formula | C16 H24 Cl N |
| SMILES | [Cl-].[NH3+]c1ccccc1/C=C\C/C=C/CCCCC |
| Title of publication | Ir-Catalyzed Cross-Coupling of Styrene Derivatives with Allylic Carbonates: Free Amine Assisted Vinyl C-H Bond Activation |
| Authors of publication | Hu He; Wen-Bo Liu; Li-Xin Dai; Shu-Li You |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 8346 - 8347 |
| a | 5.4069 ± 0.0009 Å |
| b | 9.6575 ± 0.0016 Å |
| c | 15.955 ± 0.003 Å |
| α | 102.987 ± 0.003° |
| β | 95.655 ± 0.003° |
| γ | 100.24 ± 0.003° |
| Cell volume | 790.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0698 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1336 |
| Weighted residual factors for all reflections included in the refinement | 0.1427 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104553.cif |
| 178791 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45. |
4104553.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104553.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104553.cif |
| 29578 | 2011-11-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4104553 via cif-deposit CGI script. |
4104553.cif |
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Users of the data should acknowledge the original authors of the
structural data.