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Information card for entry 4089308
Preview
| Coordinates | 4089308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 3Me2d |
|---|---|
| Formula | C28 H38 B N7 O2 Pd |
| Calculated formula | C28 H38 B N7 O2 Pd |
| SMILES | [Pd]1(OC2=CC(=O)CC(C2)(C)C)([n]2n(c(cc2C)C)[BH](n2[n]1c(cc2C)C)n1nc(cc1C)C)[n]1ccccc1 |
| Title of publication | N/O- and C-Bound (Enolato)palladium Complexes with Hydrotris(pyrazolyl)borato Ligands (TpR: R = iPr2, Me2) Obtained via Dehydrative Condensation between the Hydroxo Complexes TpRPd(Py)OH and Active Methylene Compounds: Factors Determining the Isomer Distribution and Dimerization of Cyano Compounds |
| Authors of publication | Kujime, Masato; Hikichi, Shiro; Akita, Munetaka |
| Journal of publication | Organometallics |
| Year of publication | 2001 |
| Journal volume | 20 |
| Journal issue | 19 |
| Pages of publication | 4049 |
| a | 17.855 ± 0.002 Å |
| b | 19.375 ± 0.004 Å |
| c | 17.092 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5913 ± 2 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1186 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1855 |
| Weighted residual factors for all reflections included in the refinement | 0.2059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4089308.cif |
| 244973 | 2019-12-11 | cif/4/08/93/ Corrected the values of the '_diffrn_radiation_type' and '_refine_ls_weighting_details' data items in entries 4089306-4089311 by replacing a sequence of malformed symbols with the backslash symbol ('\') after consulting the original publication. |
4089308.cif |
| 243607 | 2019-11-26 | cif/ Adding structures of 4089306, 4089307, 4089308, 4089309, 4089310, 4089311 via cif-deposit CGI script. |
4089308.cif |
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