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Information card for entry 4078507
Preview
| Coordinates | 4078507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4 |
|---|---|
| Formula | C32 H60 O14 Pd4 |
| Calculated formula | C32 H60 O14 Pd4 |
| SMILES | [Pd]12([O]=C(C(C)(C)C)O[Pd]([O]=C(O1)C(C)(C)C)([O]=C(O[Pd]13[O]=C(C(C)(C)C)O[Pd]4([O]=C(O2)C(C)(C)C)[O]=C(O1)C(C)(C)C)C(C)(C)C)[O]3C)[O]4C |
| Title of publication | Mechanistic Insight into the Regioselective Palladation of Indole Derivatives: Tetranuclear Indolyl Palladacycles with High C2–Pd or C3–Pd Bond Selectivity |
| Authors of publication | Li, Yang; Wang, Wen-Hua; He, Ke-Han; Shi, Zhang-Jie |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 12 |
| Pages of publication | 4397 |
| a | 24.476 ± 0.002 Å |
| b | 15.3364 ± 0.0018 Å |
| c | 12.3243 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4626.2 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0844 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078507.cif |
| 178674 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/85. |
4078507.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078507.cif |
| 62401 | 2012-07-07 | cif/ Adding structures of 4078506, 4078507, 4078508, 4078509, 4078510, 4078511, 4078512 via cif-deposit CGI script. |
4078507.cif |
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