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Information card for entry 4513972
Preview
| Coordinates | 4513972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 Cl N |
|---|---|
| Calculated formula | C22 H16 Cl N |
| SMILES | Clc1ccc([C@@H](c2cccc3cccnc23)c2ccccc2)cc1 |
| Title of publication | Rh(I)/NHC*-Catalyzed Site- and Enantioselective Functionalization of C(sp3)–H Bonds Toward Chiral Triarylmethanes |
| Authors of publication | Kim, Ju Hyun; Greßies, Steffen; Boultadakis-Arapinis, Mélissa; Daniliuc, Constantin; Glorius, Frank |
| Journal of publication | ACS Catalysis |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 7652 |
| a | 6.0503 ± 0.0007 Å |
| b | 14.698 ± 0.002 Å |
| c | 18.444 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1640.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0557 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513972.cif |
| 188904 | 2016-12-05 | cif/ Updating files of 4513972, 4513973 Original log message: Adding full bibliography for 4513972--4513973.cif. |
4513972.cif |
| 187303 | 2016-10-13 | cif/ Adding structures of 4513972, 4513973 via cif-deposit CGI script. |
4513972.cif |
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Users of the data should acknowledge the original authors of the
structural data.