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Information card for entry 4513219
Preview
| Coordinates | 4513219.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H38 N O3.5 P Pd S |
|---|---|
| Calculated formula | C43 H38 N O3.5 P Pd S |
| Title of publication | Efficient Pd0-Catalyzed Asymmetric Activation of Primary and Secondary C–H Bonds Enabled by Modular Binepine Ligands and Carbonate Bases |
| Authors of publication | Holstein, Philipp M.; Vogler, Maria; Larini, Paolo; Pilet, Guillaume; Clot, Eric; Baudoin, Olivier |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 4300 |
| a | 14.5165 ± 0.0002 Å |
| b | 14.5165 ± 0.0002 Å |
| c | 37.1387 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7826.2 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 7 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for all reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.0457 |
| Weighted residual factors for all reflections included in the refinement | 0.0442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0811 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| 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. |
4513219.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4513219.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513219.cif |
| 140052 | 2015-07-05 | cif/ Updating files of 4513215, 4513216, 4513217, 4513218, 4513219 Original log message: Adding full bibliography for 4513215--4513219.cif. |
4513219.cif |
| 139290 | 2015-06-18 | cif/ Adding structures of 4513215, 4513216, 4513217, 4513218, 4513219 via cif-deposit CGI script. |
4513219.cif |
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Users of the data should acknowledge the original authors of the
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