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Information card for entry 4080489
Preview
| Coordinates | 4080489.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C19 H14 Br N S |
|---|---|
| Calculated formula | C19 H14 Br N S |
| SMILES | Brc1c(/C=N/c2c(Sc3ccccc3)cccc2)cccc1 |
| Title of publication | Nickel(II) and Palladium(II) Complexes with Tridentate [C,N,S] and [C,N,P] Ligands: Syntheses, Characterization, and Catalytic Norbornene Polymerization |
| Authors of publication | Qiao, Ya-Lin; Jin, Guo-Xin |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 6 |
| Pages of publication | 1932 |
| a | 29.613 ± 0.019 Å |
| b | 7.948 ± 0.005 Å |
| c | 17.26 ± 0.011 Å |
| α | 90° |
| β | 123.962 ± 0.008° |
| γ | 90° |
| Cell volume | 3369 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1788 |
| Residual factor for significantly intense reflections | 0.0739 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| 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. |
4080489.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4080489.cif |
| 178693 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/04. |
4080489.cif |
| 85940 | 2013-05-07 | cif/ Adding structures of 4080489, 4080490, 4080491 via cif-deposit CGI script. |
4080489.cif |
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Users of the data should acknowledge the original authors of the
structural data.