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Information card for entry 4089637
Preview
| Coordinates | 4089637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H10 Br N O |
|---|---|
| Calculated formula | C9 H10 Br N O |
| SMILES | Brc1c(cccc1)CC(=N\O)\C |
| Title of publication | Cyclopalladated Complexes Derived from Phenylacetone Oxime. Insertion Reactions of Carbon Monoxide, Isocyanides, and Alkynes. Novel Amidines of the Isoquinoline Series |
| Authors of publication | Abellán-López, Antonio; Chicote, María-Teresa; Bautista, Delia; Vicente, José |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 24 |
| Pages of publication | 7612 |
| a | 8.09 ± 0.005 Å |
| b | 5.999 ± 0.004 Å |
| c | 18.801 ± 0.011 Å |
| α | 90° |
| β | 99.863 ± 0.012° |
| γ | 90° |
| Cell volume | 899 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
4089637.cif |
| 243712 | 2019-11-26 | cif/ Adding structures of 4089637, 4089638, 4089639, 4089640, 4089641, 4089642, 4089643 via cif-deposit CGI script. |
4089637.cif |
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Users of the data should acknowledge the original authors of the
structural data.