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Information card for entry 4086888
Preview
| Coordinates | 4086888.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H61 Cl5 N4 O3 |
|---|---|
| Calculated formula | C38 H61 Cl5 N4 O3 |
| SMILES | N1C(Cc2c(cccc2)[C@@H]2[C@H](C1=[NH+]C(C)(C)C)C1CC2[C@H]2c3c(cccc3)CC(NC(=[NH+]C(C)(C)C)[C@@H]12)(C)C)(C)C.C(Cl)(Cl)Cl.[Cl-].[Cl-].O.O.O |
| Title of publication | Norbornadiene as a Building Block for the Synthesis of Linked Benzazocinones and Benzazocinium Salts through Tetranuclear Carbopalladated Intermediates |
| Authors of publication | García-López, José Antonio; Frutos-Pedreño, Roberto; Bautista, Delia; Saura-Llamas, Isabel; Vicente, José |
| Journal of publication | Organometallics |
| Year of publication | 2017 |
| Journal volume | 36 |
| Journal issue | 2 |
| Pages of publication | 372 |
| a | 9.5722 ± 0.0008 Å |
| b | 14.7572 ± 0.0012 Å |
| c | 15.5993 ± 0.0013 Å |
| α | 70.643 ± 0.002° |
| β | 81.038 ± 0.002° |
| γ | 82.093 ± 0.002° |
| Cell volume | 2044.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1467 |
| Residual factor for significantly intense reflections | 0.0793 |
| Weighted residual factors for significantly intense reflections | 0.168 |
| Weighted residual factors for all reflections included in the refinement | 0.1928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 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. |
4086888.cif |
| 191370 | 2017-02-04 | cif/ Updating files of 4086885, 4086886, 4086887, 4086888, 4086889, 4086890 Original log message: Adding full bibliography for 4086885--4086890.cif. |
4086888.cif |
| 189681 | 2017-01-01 | cif/ Adding structures of 4086885, 4086886, 4086887, 4086888, 4086889, 4086890 via cif-deposit CGI script. |
4086888.cif |
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Users of the data should acknowledge the original authors of the
structural data.