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Information card for entry 7000406
Preview
| Coordinates | 7000406.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H16 Br2 N4 |
|---|---|
| Calculated formula | C23 H16 Br2 N4 |
| SMILES | c1ccc2ccc3C(=CC(C)(c4cccc(n4)Br)Nc3c2n1)c1cccc(n1)Br |
| Title of publication | Direct synthesis of a new class of N,N,N ligands based on 1,2-dihydro-1,10-phenanthroline backbone and their coordination to Pd complexes |
| Authors of publication | Rangheard, Claudine; Proriol, David; Olivier-Bourbigou, Hélène; Braunstein, Pierre |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 5 |
| Pages of publication | 770 - 772 |
| a | 10.5388 ± 0.0007 Å |
| b | 19.5573 ± 0.0008 Å |
| c | 10.6246 ± 0.0007 Å |
| α | 90° |
| β | 112.491 ± 0.002° |
| γ | 90° |
| Cell volume | 2023.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7000406.cif |
| 179682 | 2016-03-24 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/04. |
7000406.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7000406.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7000406.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7000406.cif |
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